N-[(Z)-1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

C27H23N3O4S3 — CID 6518543

About N-[(Z)-1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide

N-[(Z)-1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (PubChem CID 6518543) has the molecular formula C27H23N3O4S3 and a molecular weight of 549.70 g/mol. Its IUPAC name is N-[(Z)-1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• PubChem CID: 6518543
• Molecular Formula: C27H23N3O4S3
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.09
• IUPAC Name: N-[(Z)-1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
• SMILES: O=C(NC1CCS(=O)(=O)C1)/C(NC(=O)c1ccccc1)=C(/Sc1nc2ccccc2s1)c1ccccc1
• InChI: InChI=1S/C27H23N3O4S3/c31-25(19-11-5-2-6-12-19)30-23(26(32)28-20-15-16-37(33,34)17-20)24(18-9-3-1-4-10-18)36-27-29-21-13-7-8-14-22(21)35-27/h1-14,20H,15-17H2,(H,28,32)(H,30,31)/b24-23-
• InChIKey: UXPITXKTJIJSKD-VHXPQNKSSA-N
• XLogP: 4.49
• TPSA: 105.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide (CID 6518543) is N-[(Z)-1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is O=C(NC1CCS(=O)(=O)C1)/C(NC(=O)c1ccccc1)=C(/Sc1nc2ccccc2s1)c1ccccc1.

What is the InChIKey of N-[(Z)-1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

The InChIKey is UXPITXKTJIJSKD-VHXPQNKSSA-N. The full InChI is InChI=1S/C27H23N3O4S3/c31-25(19-11-5-2-6-12-19)30-23(26(32)28-20-15-16-37(33,34)17-20)24(18-9-3-1-4-10-18)36-27-29-21-13-7-8-14-22(21)35-27/h1-14,20H,15-17H2,(H,28,32)(H,30,31)/b24-23-.

What are the key properties of N-[(Z)-1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide?

N-[(Z)-1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide has a molecular weight of 549.70 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(1,3-benzothiazol-2-ylsulfanyl)-3-[(1,1-dioxothiolan-3-yl)amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 6518543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).