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

C30H30N4O10S2 — CID 158212944

IUPAC2-[(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
SMILESCC(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
InChIInChI=1S/C15H16N2O5S.C15H14N2O5S/c2*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/h3-6,8,18H,7H2,1-2H3,(H,20,21)(H,16,17,19);3-8H,1-2H3,(H,20,21)(H,16,17,19)
InChIKeyGCHIGFLQXITDER-UHFFFAOYSA-N
MW670.72 g/mol
LogP5.07
Rot. Bonds12

About 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

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 (PubChem CID 158212944) has the molecular formula C30H30N4O10S2 and a molecular weight of 670.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID158212944
Molecular FormulaC30H30N4O10S2
Molecular Weight670.72 g/mol
Exact Mass670.14
IUPAC Name2-[(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
SMILESCC(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
InChIInChI=1S/C15H16N2O5S.C15H14N2O5S/c2*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/h3-6,8,18H,7H2,1-2H3,(H,20,21)(H,16,17,19);3-8H,1-2H3,(H,20,21)(H,16,17,19)
InChIKeyGCHIGFLQXITDER-UHFFFAOYSA-N
XLogP5.07
TPSA214.34 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.72
LogP ≤ 55.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 158212944) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is GCHIGFLQXITDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S.C15H14N2O5S/c2*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/h3-6,8,18H,7H2,1-2H3,(H,20,21)(H,16,17,19);3-8H,1-2H3,(H,20,21)(H,16,17,19).
What are the key properties of 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?
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 has a molecular weight of 670.72 g/mol, XLogP of 5.07, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158212944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).