3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;bis(2-[(3-formyl-5-propan-2-yloxybenzoyl)amino]-1,3-thiazole-5-carboxylic acid);2-[[3-(hydroxymethyl)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;2-[[3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate

C107H116N12O31S6 — CID 158154079

About 3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;bis(2-[(3-formyl-5-propan-2-yloxybenzoyl)amino]-1,3-thiazole-5-carboxylic acid);2-[[3-(hydroxymethyl)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;2-[[3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate

3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;bis(2-[(3-formyl-5-propan-2-yloxybenzoyl)amino]-1,3-thiazole-5-carboxylic acid);2-[[3-(hydroxymethyl)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;2-[[3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate (PubChem CID 158154079) has the molecular formula C107H116N12O31S6 and a molecular weight of 2258.56 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;bis(2-[(3-formyl-5-propan-2-yloxybenzoyl)amino]-1,3-thiazole-5-carboxylic acid);2-[[3-(hydroxymethyl)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;2-[[3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate.

Molecular Properties

• Compound Name: 3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;bis(2-[(3-formyl-5-propan-2-yloxybenzoyl)amino]-1,3-thiazole-5-carboxylic acid);2-[[3-(hydroxymethyl)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;2-[[3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate
• PubChem CID: 158154079
• Molecular Formula: C107H116N12O31S6
• Molecular Weight: 2258.56 g/mol
• Exact Mass: 2256.62
• IUPAC Name: 3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;bis(2-[(3-formyl-5-propan-2-yloxybenzoyl)amino]-1,3-thiazole-5-carboxylic acid);2-[[3-(hydroxymethyl)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;2-[[3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate
• SMILES: CC(=O)OCc1cc(OC(C)C)cc(C(=O)Nc2nccs2)c1.CC(=O)OCc1cc(OC(C)C)cc(C(=O)O)c1.CC(C)/C=C\c1cc(OC(C)C)cc(C(=O)Nc2ncc(C(=O)O)s2)c1.CC(C)Oc1cc(C=O)cc(C(=O)Nc2ncc(C(=O)O)s2)c1.CC(C)Oc1cc(C=O)cc(C(=O)Nc2ncc(C(=O)O)s2)c1.CC(C)Oc1cc(CO)cc(C(=O)Nc2ncc(C(=O)O)s2)c1.CC(C)Oc1cc(CO)cc(C(=O)Nc2nccs2)c1
• InChI: InChI=1S/C19H22N2O4S.C16H18N2O4S.C15H16N2O5S.2C15H14N2O5S.C14H16N2O3S.C13H16O5/c1-11(2)5-6-13-7-14(9-15(8-13)25-12(3)4)17(22)21-19-20-10-16(26-19)18(23)24;1-10(2)22-14-7-12(9-21-11(3)19)6-13(8-14)15(20)18-16-17-4-5-23-16;3*1-8(2)22-11-4-9(7-18)3-10(5-11)13(19)17-15-16-6-12(23-15)14(20)21;1-9(2)19-12-6-10(8-17)5-11(7-12)13(18)16-14-15-3-4-20-14;1-8(2)18-12-5-10(7-17-9(3)14)4-11(6-12)13(15)16/h5-12H,1-4H3,(H,23,24)(H,20,21,22);4-8,10H,9H2,1-3H3,(H,17,18,20);3-6,8,18H,7H2,1-2H3,(H,20,21)(H,16,17,19);2*3-8H,1-2H3,(H,20,21)(H,16,17,19);3-7,9,17H,8H2,1-2H3,(H,15,16,18);4-6,8H,7H2,1-3H3,(H,15,16)/b6-5-
• InChIKey: FVLVOOGXQDBICC-UEAOVRFBSA-N
• XLogP: 20.47
• TPSA: 630.25 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 38
• Rotatable Bonds: 41
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2258.56
LogP ≤ 5	20.47
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;bis(2-[(3-formyl-5-propan-2-yloxybenzoyl)amino]-1,3-thiazole-5-carboxylic acid);2-[[3-(hydroxymethyl)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;2-[[3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate?

The IUPAC name of 3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;bis(2-[(3-formyl-5-propan-2-yloxybenzoyl)amino]-1,3-thiazole-5-carboxylic acid);2-[[3-(hydroxymethyl)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;2-[[3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate (CID 158154079) is 3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;bis(2-[(3-formyl-5-propan-2-yloxybenzoyl)amino]-1,3-thiazole-5-carboxylic acid);2-[[3-(hydroxymethyl)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;2-[[3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate.

What is the SMILES notation for 3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;bis(2-[(3-formyl-5-propan-2-yloxybenzoyl)amino]-1,3-thiazole-5-carboxylic acid);2-[[3-(hydroxymethyl)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;2-[[3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate?

The canonical SMILES for 3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;bis(2-[(3-formyl-5-propan-2-yloxybenzoyl)amino]-1,3-thiazole-5-carboxylic acid);2-[[3-(hydroxymethyl)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;2-[[3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate is CC(=O)OCc1cc(OC(C)C)cc(C(=O)Nc2nccs2)c1.CC(=O)OCc1cc(OC(C)C)cc(C(=O)O)c1.CC(C)/C=C\c1cc(OC(C)C)cc(C(=O)Nc2ncc(C(=O)O)s2)c1.CC(C)Oc1cc(C=O)cc(C(=O)Nc2ncc(C(=O)O)s2)c1.CC(C)Oc1cc(C=O)cc(C(=O)Nc2ncc(C(=O)O)s2)c1.CC(C)Oc1cc(CO)cc(C(=O)Nc2ncc(C(=O)O)s2)c1.CC(C)Oc1cc(CO)cc(C(=O)Nc2nccs2)c1.

What is the InChIKey of 3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;bis(2-[(3-formyl-5-propan-2-yloxybenzoyl)amino]-1,3-thiazole-5-carboxylic acid);2-[[3-(hydroxymethyl)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;2-[[3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate?

The InChIKey is FVLVOOGXQDBICC-UEAOVRFBSA-N. The full InChI is InChI=1S/C19H22N2O4S.C16H18N2O4S.C15H16N2O5S.2C15H14N2O5S.C14H16N2O3S.C13H16O5/c1-11(2)5-6-13-7-14(9-15(8-13)25-12(3)4)17(22)21-19-20-10-16(26-19)18(23)24;1-10(2)22-14-7-12(9-21-11(3)19)6-13(8-14)15(20)18-16-17-4-5-23-16;3*1-8(2)22-11-4-9(7-18)3-10(5-11)13(19)17-15-16-6-12(23-15)14(20)21;1-9(2)19-12-6-10(8-17)5-11(7-12)13(18)16-14-15-3-4-20-14;1-8(2)18-12-5-10(7-17-9(3)14)4-11(6-12)13(15)16/h5-12H,1-4H3,(H,23,24)(H,20,21,22);4-8,10H,9H2,1-3H3,(H,17,18,20);3-6,8,18H,7H2,1-2H3,(H,20,21)(H,16,17,19);2*3-8H,1-2H3,(H,20,21)(H,16,17,19);3-7,9,17H,8H2,1-2H3,(H,15,16,18);4-6,8H,7H2,1-3H3,(H,15,16)/b6-5-;;;;;;.

What are the key properties of 3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;bis(2-[(3-formyl-5-propan-2-yloxybenzoyl)amino]-1,3-thiazole-5-carboxylic acid);2-[[3-(hydroxymethyl)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;2-[[3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate?

3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;bis(2-[(3-formyl-5-propan-2-yloxybenzoyl)amino]-1,3-thiazole-5-carboxylic acid);2-[[3-(hydroxymethyl)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;2-[[3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate has a molecular weight of 2258.56 g/mol, XLogP of 20.47, 41 rotatable bonds, 13 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(acetyloxymethyl)-5-propan-2-yloxybenzoic acid;bis(2-[(3-formyl-5-propan-2-yloxybenzoyl)amino]-1,3-thiazole-5-carboxylic acid);2-[[3-(hydroxymethyl)-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;3-(hydroxymethyl)-5-propan-2-yloxy-N-(1,3-thiazol-2-yl)benzamide;2-[[3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazole-5-carboxylic acid;[3-propan-2-yloxy-5-(1,3-thiazol-2-ylcarbamoyl)phenyl]methyl acetate is sourced from PubChem (CID 158154079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).