N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

About N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22192446) has the molecular formula C38H36N4O4S2 and a molecular weight of 676.86 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
PubChem CID	22192446
Molecular Formula	C38H36N4O4S2
Molecular Weight	676.86 g/mol
Exact Mass	676.22
IUPAC Name	N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide
SMILES	CCOc1ccc(-c2csc(NC(=O)CSc3ccc(NC(=O)/C(=C/c4ccc(C(C)C)cc4)NC(=O)c4ccccc4)cc3)n2)cc1
InChI	InChI=1S/C38H36N4O4S2/c1-4-46-31-18-14-28(15-19-31)34-23-48-38(41-34)42-35(43)24-47-32-20-16-30(17-21-32)39-37(45)33(40-36(44)29-8-6-5-7-9-29)22-26-10-12-27(13-11-26)25(2)3/h5-23,25H,4,24H2,1-3H3,(H,39,45)(H,40,44)(H,41,42,43)/b33-22-
InChIKey	BLDATYRKQZFRSP-NVMPUMLXSA-N
XLogP	8.47
TPSA	109.42 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	13
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide (CID 22192446) is N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is CCOc1ccc(-c2csc(NC(=O)CSc3ccc(NC(=O)/C(=C/c4ccc(C(C)C)cc4)NC(=O)c4ccccc4)cc3)n2)cc1.

What is the InChIKey of N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is BLDATYRKQZFRSP-NVMPUMLXSA-N. The full InChI is InChI=1S/C38H36N4O4S2/c1-4-46-31-18-14-28(15-19-31)34-23-48-38(41-34)42-35(43)24-47-32-20-16-30(17-21-32)39-37(45)33(40-36(44)29-8-6-5-7-9-29)22-26-10-12-27(13-11-26)25(2)3/h5-23,25H,4,24H2,1-3H3,(H,39,45)(H,40,44)(H,41,42,43)/b33-22-.

What are the key properties of N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 676.86 g/mol, XLogP of 8.47, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-propan-2-ylphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22192446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).