N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

About N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19302673) has the molecular formula C36H32N4O6S2 and a molecular weight of 680.81 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	19302673
Molecular Formula	C36H32N4O6S2
Molecular Weight	680.81 g/mol
Exact Mass	680.18
IUPAC Name	N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILES	COc1ccc(-c2csc(NC(=O)CSc3cccc(NC(=O)/C(=C\c4ccc(OC)cc4OC)NC(=O)c4ccccc4)c3)n2)cc1
InChI	InChI=1S/C36H32N4O6S2/c1-44-27-15-12-23(13-16-27)31-21-48-36(39-31)40-33(41)22-47-29-11-7-10-26(19-29)37-35(43)30(38-34(42)24-8-5-4-6-9-24)18-25-14-17-28(45-2)20-32(25)46-3/h4-21H,22H2,1-3H3,(H,37,43)(H,38,42)(H,39,40,41)/b30-18+
InChIKey	NJSICIFUZMGDCJ-UXHLAJHPSA-N
XLogP	6.98
TPSA	127.88 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	13
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.81
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19302673) is N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(-c2csc(NC(=O)CSc3cccc(NC(=O)/C(=C\c4ccc(OC)cc4OC)NC(=O)c4ccccc4)c3)n2)cc1.

What is the InChIKey of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is NJSICIFUZMGDCJ-UXHLAJHPSA-N. The full InChI is InChI=1S/C36H32N4O6S2/c1-44-27-15-12-23(13-16-27)31-21-48-36(39-31)40-33(41)22-47-29-11-7-10-26(19-29)37-35(43)30(38-34(42)24-8-5-4-6-9-24)18-25-14-17-28(45-2)20-32(25)46-3/h4-21H,22H2,1-3H3,(H,37,43)(H,38,42)(H,39,40,41)/b30-18+.

What are the key properties of N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 680.81 g/mol, XLogP of 6.98, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19302673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).