N-[(Z)-1-(1H-indol-3-yl)-3-[4-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C30H26N6O3S2 — CID 19059459

About N-[(Z)-1-(1H-indol-3-yl)-3-[4-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(1H-indol-3-yl)-3-[4-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19059459) has the molecular formula C30H26N6O3S2 and a molecular weight of 582.71 g/mol. Its IUPAC name is N-[(Z)-1-(1H-indol-3-yl)-3-[4-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(1H-indol-3-yl)-3-[4-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19059459
• Molecular Formula: C30H26N6O3S2
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.15
• IUPAC Name: N-[(Z)-1-(1H-indol-3-yl)-3-[4-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1nnc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3c[nH]c4ccccc34)NC(=O)c3ccccc3)cc2)s1
• InChI: InChI=1S/C30H26N6O3S2/c1-18(27(37)34-30-36-35-19(2)41-30)40-23-14-12-22(13-15-23)32-29(39)26(33-28(38)20-8-4-3-5-9-20)16-21-17-31-25-11-7-6-10-24(21)25/h3-18,31H,1-2H3,(H,32,39)(H,33,38)(H,34,36,37)/b26-16-
• InChIKey: FIMDTMVDGOOGIB-QQXSKIMKSA-N
• XLogP: 5.86
• TPSA: 128.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	4
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-(1H-indol-3-yl)-3-[4-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(1H-indol-3-yl)-3-[4-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19059459) is N-[(Z)-1-(1H-indol-3-yl)-3-[4-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(1H-indol-3-yl)-3-[4-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(1H-indol-3-yl)-3-[4-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is Cc1nnc(NC(=O)C(C)Sc2ccc(NC(=O)/C(=C/c3c[nH]c4ccccc34)NC(=O)c3ccccc3)cc2)s1.

What is the InChIKey of N-[(Z)-1-(1H-indol-3-yl)-3-[4-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is FIMDTMVDGOOGIB-QQXSKIMKSA-N. The full InChI is InChI=1S/C30H26N6O3S2/c1-18(27(37)34-30-36-35-19(2)41-30)40-23-14-12-22(13-15-23)32-29(39)26(33-28(38)20-8-4-3-5-9-20)16-21-17-31-25-11-7-6-10-24(21)25/h3-18,31H,1-2H3,(H,32,39)(H,33,38)(H,34,36,37)/b26-16-.

What are the key properties of N-[(Z)-1-(1H-indol-3-yl)-3-[4-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(1H-indol-3-yl)-3-[4-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 582.71 g/mol, XLogP of 5.86, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(1H-indol-3-yl)-3-[4-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19059459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).