2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylideneamino]acetamide

C34H29N3O4S2 — CID 129441354

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylideneamino]acetamide (PubChem CID 129441354) has the molecular formula C34H29N3O4S2 and a molecular weight of 607.76 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylideneamino]acetamide
• PubChem CID: 129441354
• Molecular Formula: C34H29N3O4S2
• Molecular Weight: 607.76 g/mol
• Exact Mass: 607.16
• IUPAC Name: 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylideneamino]acetamide
• SMILES: COc1ccc(C2=C(C=NNC(=O)CSc3nc4ccccc4s3)[C@@H](c3ccccc3C)c3ccccc3O2)cc1OC
• InChI: InChI=1S/C34H29N3O4S2/c1-21-10-4-5-11-23(21)32-24-12-6-8-14-27(24)41-33(22-16-17-28(39-2)29(18-22)40-3)25(32)19-35-37-31(38)20-42-34-36-26-13-7-9-15-30(26)43-34/h4-19,32H,20H2,1-3H3,(H,37,38)/t32-/m0/s1
• InChIKey: ZAEOXBGQRWWDBL-YTTGMZPUSA-N
• XLogP: 7.45
• TPSA: 82.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.76
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylideneamino]acetamide?

The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylideneamino]acetamide (CID 129441354) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylideneamino]acetamide.

What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylideneamino]acetamide?

The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylideneamino]acetamide is COc1ccc(C2=C(C=NNC(=O)CSc3nc4ccccc4s3)[C@@H](c3ccccc3C)c3ccccc3O2)cc1OC.

What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylideneamino]acetamide?

The InChIKey is ZAEOXBGQRWWDBL-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H29N3O4S2/c1-21-10-4-5-11-23(21)32-24-12-6-8-14-27(24)41-33(22-16-17-28(39-2)29(18-22)40-3)25(32)19-35-37-31(38)20-42-34-36-26-13-7-9-15-30(26)43-34/h4-19,32H,20H2,1-3H3,(H,37,38)/t32-/m0/s1.

What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylideneamino]acetamide?

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylideneamino]acetamide has a molecular weight of 607.76 g/mol, XLogP of 7.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[(4S)-2-(3,4-dimethoxyphenyl)-4-(2-methylphenyl)-4H-chromen-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 129441354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).