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

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

N-[(Z)-1-(furan-2-yl)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19303465) has the molecular formula C32H26N4O5S2 and a molecular weight of 610.72 g/mol. Its IUPAC name is N-[(Z)-1-(furan-2-yl)-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-[(Z)-1-(furan-2-yl)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	19303465
Molecular Formula	C32H26N4O5S2
Molecular Weight	610.72 g/mol
Exact Mass	610.13
IUPAC Name	N-[(Z)-1-(furan-2-yl)-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/c4ccco4)NC(=O)c4ccccc4)c3)n2)cc1
InChI	InChI=1S/C32H26N4O5S2/c1-40-24-14-12-21(13-15-24)28-19-43-32(35-28)36-29(37)20-42-26-11-5-9-23(17-26)33-31(39)27(18-25-10-6-16-41-25)34-30(38)22-7-3-2-4-8-22/h2-19H,20H2,1H3,(H,33,39)(H,34,38)(H,35,36,37)/b27-18-
InChIKey	MKKIMJHDAFWOTD-IMRQLAEWSA-N
XLogP	6.55
TPSA	122.56 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-1-(furan-2-yl)-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-[(Z)-1-(furan-2-yl)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 19303465) is N-[(Z)-1-(furan-2-yl)-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-[(Z)-1-(furan-2-yl)-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-[(Z)-1-(furan-2-yl)-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/c4ccco4)NC(=O)c4ccccc4)c3)n2)cc1.

What is the InChIKey of N-[(Z)-1-(furan-2-yl)-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 MKKIMJHDAFWOTD-IMRQLAEWSA-N. The full InChI is InChI=1S/C32H26N4O5S2/c1-40-24-14-12-21(13-15-24)28-19-43-32(35-28)36-29(37)20-42-26-11-5-9-23(17-26)33-31(39)27(18-25-10-6-16-41-25)34-30(38)22-7-3-2-4-8-22/h2-19H,20H2,1H3,(H,33,39)(H,34,38)(H,35,36,37)/b27-18-.

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

N-[(Z)-1-(furan-2-yl)-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 610.72 g/mol, XLogP of 6.55, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(furan-2-yl)-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 19303465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).