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

C33H27N5O5S2 — CID 19320649

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

N-[(E)-3-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19320649) has the molecular formula C33H27N5O5S2 and a molecular weight of 637.74 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19320649
• Molecular Formula: C33H27N5O5S2
• Molecular Weight: 637.74 g/mol
• Exact Mass: 637.15
• IUPAC Name: N-[(E)-3-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc2ccccc2s1
• InChI: InChI=1S/C33H27N5O5S2/c1-2-28(32(41)37-33-36-26-13-6-7-14-29(26)45-33)44-25-12-8-11-23(20-25)34-31(40)27(35-30(39)22-9-4-3-5-10-22)19-21-15-17-24(18-16-21)38(42)43/h3-20,28H,2H2,1H3,(H,34,40)(H,35,39)(H,36,37,41)/b27-19+
• InChIKey: XPPKKDLTVPDMFN-ZXVVBBHZSA-N
• XLogP: 7.12
• TPSA: 143.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.74
LogP ≤ 5	7.12
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-[(E)-3-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19320649) is N-[(E)-3-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1nc2ccccc2s1.

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

The InChIKey is XPPKKDLTVPDMFN-ZXVVBBHZSA-N. The full InChI is InChI=1S/C33H27N5O5S2/c1-2-28(32(41)37-33-36-26-13-6-7-14-29(26)45-33)44-25-12-8-11-23(20-25)34-31(40)27(35-30(39)22-9-4-3-5-10-22)19-21-15-17-24(18-16-21)38(42)43/h3-20,28H,2H2,1H3,(H,34,40)(H,35,39)(H,36,37,41)/b27-19+.

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

N-[(E)-3-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 637.74 g/mol, XLogP of 7.12, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-(1,3-benzothiazol-2-ylamino)-1-oxobutan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19320649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).