(4S)-2-[6-[[4-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C32H31N3O6S2 — CID 71292538

About (4S)-2-[6-[[4-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4S)-2-[6-[[4-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 71292538) has the molecular formula C32H31N3O6S2 and a molecular weight of 617.75 g/mol. Its IUPAC name is (4S)-2-[6-[[4-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-2-[6-[[4-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• PubChem CID: 71292538
• Molecular Formula: C32H31N3O6S2
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.17
• IUPAC Name: (4S)-2-[6-[[4-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
• SMILES: CC1=C(C)C(=O)C(C(C)(C)CC(=O)Nc2ccc(COc3ccc4nc(C5=N[C@@H](C(=O)O)CS5)sc4c3)cc2)=C(C)C1=O
• InChI: InChI=1S/C32H31N3O6S2/c1-16-17(2)28(38)26(18(3)27(16)37)32(4,5)13-25(36)33-20-8-6-19(7-9-20)14-41-21-10-11-22-24(12-21)43-30(34-22)29-35-23(15-42-29)31(39)40/h6-12,23H,13-15H2,1-5H3,(H,33,36)(H,39,40)/t23-/m1/s1
• InChIKey: VISFKDVJEKGFNE-HSZRJFAPSA-N
• XLogP: 5.98
• TPSA: 135.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[6-[[4-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The IUPAC name of (4S)-2-[6-[[4-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 71292538) is (4S)-2-[6-[[4-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for (4S)-2-[6-[[4-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for (4S)-2-[6-[[4-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is CC1=C(C)C(=O)C(C(C)(C)CC(=O)Nc2ccc(COc3ccc4nc(C5=N[C@@H](C(=O)O)CS5)sc4c3)cc2)=C(C)C1=O.

What is the InChIKey of (4S)-2-[6-[[4-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

The InChIKey is VISFKDVJEKGFNE-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H31N3O6S2/c1-16-17(2)28(38)26(18(3)27(16)37)32(4,5)13-25(36)33-20-8-6-19(7-9-20)14-41-21-10-11-22-24(12-21)43-30(34-22)29-35-23(15-42-29)31(39)40/h6-12,23H,13-15H2,1-5H3,(H,33,36)(H,39,40)/t23-/m1/s1.

What are the key properties of (4S)-2-[6-[[4-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?

(4S)-2-[6-[[4-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 617.75 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-[6-[[4-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 71292538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).