N-[(E)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

About N-[(E)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 19321216) has the molecular formula C32H33N5O6S2 and a molecular weight of 647.78 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(E)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
PubChem CID	19321216
Molecular Formula	C32H33N5O6S2
Molecular Weight	647.78 g/mol
Exact Mass	647.19
IUPAC Name	N-[(E)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
SMILES	CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1nnc(C)s1
InChI	InChI=1S/C32H33N5O6S2/c1-6-28(31(40)35-32-37-36-19(2)44-32)45-23-14-10-13-22(17-23)33-30(39)24(34-29(38)20-11-8-7-9-12-20)15-21-16-26(42-4)27(43-5)18-25(21)41-3/h7-18,28H,6H2,1-5H3,(H,33,39)(H,34,38)(H,35,37,40)/b24-15+
InChIKey	RJFUMYQWEUPXEO-BUVRLJJBSA-N
XLogP	5.79
TPSA	140.77 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	13
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 19321216) is N-[(E)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2cc(OC)c(OC)cc2OC)NC(=O)c2ccccc2)c1)C(=O)Nc1nnc(C)s1.

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

The InChIKey is RJFUMYQWEUPXEO-BUVRLJJBSA-N. The full InChI is InChI=1S/C32H33N5O6S2/c1-6-28(31(40)35-32-37-36-19(2)44-32)45-23-14-10-13-22(17-23)33-30(39)24(34-29(38)20-11-8-7-9-12-20)15-21-16-26(42-4)27(43-5)18-25(21)41-3/h7-18,28H,6H2,1-5H3,(H,33,39)(H,34,38)(H,35,37,40)/b24-15+.

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

N-[(E)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 647.78 g/mol, XLogP of 5.79, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19321216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).