3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfanylamino]benzoic acid

C28H37N3O3S2 — CID 167476338

About 3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfanylamino]benzoic acid

3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfanylamino]benzoic acid (PubChem CID 167476338) has the molecular formula C28H37N3O3S2 and a molecular weight of 527.76 g/mol. Its IUPAC name is 3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfanylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfanylamino]benzoic acid
• PubChem CID: 167476338
• Molecular Formula: C28H37N3O3S2
• Molecular Weight: 527.76 g/mol
• Exact Mass: 527.23
• IUPAC Name: 3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfanylamino]benzoic acid
• SMILES: CCCC1CCC(C2CC=C(c3nc4c(s3)CN(SNc3ccc(C(=O)O)cc3OC)C4)CC2)CC1
• InChI: InChI=1S/C28H37N3O3S2/c1-3-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)27-29-24-16-31(17-26(24)35-27)36-30-23-14-13-22(28(32)33)15-25(23)34-2/h11,13-15,18-20,30H,3-10,12,16-17H2,1-2H3,(H,32,33)
• InChIKey: OXIXXVYLIXSWLP-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.76
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfanylamino]benzoic acid?

The IUPAC name of 3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfanylamino]benzoic acid (CID 167476338) is 3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfanylamino]benzoic acid.

What is the SMILES notation for 3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfanylamino]benzoic acid?

The canonical SMILES for 3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfanylamino]benzoic acid is CCCC1CCC(C2CC=C(c3nc4c(s3)CN(SNc3ccc(C(=O)O)cc3OC)C4)CC2)CC1.

What is the InChIKey of 3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfanylamino]benzoic acid?

The InChIKey is OXIXXVYLIXSWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3S2/c1-3-4-18-5-7-19(8-6-18)20-9-11-21(12-10-20)27-29-24-16-31(17-26(24)35-27)36-30-23-14-13-22(28(32)33)15-25(23)34-2/h11,13-15,18-20,30H,3-10,12,16-17H2,1-2H3,(H,32,33).

What are the key properties of 3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfanylamino]benzoic acid?

3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfanylamino]benzoic acid has a molecular weight of 527.76 g/mol, XLogP of 7.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[[2-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl]sulfanylamino]benzoic acid is sourced from PubChem (CID 167476338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).