N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

C29H25Cl2N5O3S2 — CID 19319488

About N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19319488) has the molecular formula C29H25Cl2N5O3S2 and a molecular weight of 626.59 g/mol. Its IUPAC name is N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 19319488
• Molecular Formula: C29H25Cl2N5O3S2
• Molecular Weight: 626.59 g/mol
• Exact Mass: 625.08
• IUPAC Name: N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCC(Sc1cccc(NC(=O)/C(=C\c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1nnc(C)s1
• InChI: InChI=1S/C29H25Cl2N5O3S2/c1-3-25(28(39)34-29-36-35-17(2)40-29)41-20-12-7-11-19(15-20)32-27(38)24(16-21-22(30)13-8-14-23(21)31)33-26(37)18-9-5-4-6-10-18/h4-16,25H,3H2,1-2H3,(H,32,38)(H,33,37)(H,34,36,39)/b24-16+
• InChIKey: FHEAMRSUVAXIIJ-LFVJCYFKSA-N
• XLogP: 7.07
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.59
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
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-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19319488) is N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)c1)C(=O)Nc1nnc(C)s1.

What is the InChIKey of N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is FHEAMRSUVAXIIJ-LFVJCYFKSA-N. The full InChI is InChI=1S/C29H25Cl2N5O3S2/c1-3-25(28(39)34-29-36-35-17(2)40-29)41-20-12-7-11-19(15-20)32-27(38)24(16-21-22(30)13-8-14-23(21)31)33-26(37)18-9-5-4-6-10-18/h4-16,25H,3H2,1-2H3,(H,32,38)(H,33,37)(H,34,36,39)/b24-16+.

What are the key properties of N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 626.59 g/mol, XLogP of 7.07, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19319488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).