N-[(Z)-3-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C32H25N5O5S2 — CID 19713686

About N-[(Z)-3-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19713686) has the molecular formula C32H25N5O5S2 and a molecular weight of 623.72 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19713686
• Molecular Formula: C32H25N5O5S2
• Molecular Weight: 623.72 g/mol
• Exact Mass: 623.13
• IUPAC Name: N-[(Z)-3-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)cc1)C(=O)Nc1nc2ccccc2s1
• InChI: InChI=1S/C32H25N5O5S2/c1-20(29(38)36-32-35-25-12-6-8-14-28(25)44-32)43-24-17-15-23(16-18-24)33-31(40)26(34-30(39)21-9-3-2-4-10-21)19-22-11-5-7-13-27(22)37(41)42/h2-20H,1H3,(H,33,40)(H,34,39)(H,35,36,38)/b26-19-
• InChIKey: JPLHFWULLQPAHF-XHPQRKPJSA-N
• XLogP: 6.73
• TPSA: 143.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.72
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19713686) is N-[(Z)-3-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2ccccc2[N+](=O)[O-])NC(=O)c2ccccc2)cc1)C(=O)Nc1nc2ccccc2s1.

What is the InChIKey of N-[(Z)-3-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is JPLHFWULLQPAHF-XHPQRKPJSA-N. The full InChI is InChI=1S/C32H25N5O5S2/c1-20(29(38)36-32-35-25-12-6-8-14-28(25)44-32)43-24-17-15-23(16-18-24)33-31(40)26(34-30(39)21-9-3-2-4-10-21)19-22-11-5-7-13-27(22)37(41)42/h2-20H,1H3,(H,33,40)(H,34,39)(H,35,36,38)/b26-19-.

What are the key properties of N-[(Z)-3-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 623.72 g/mol, XLogP of 6.73, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19713686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).