N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

About N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22191648) has the molecular formula C43H30Cl2N4O3S2 and a molecular weight of 785.78 g/mol. Its IUPAC name is N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	22191648
Molecular Formula	C43H30Cl2N4O3S2
Molecular Weight	785.78 g/mol
Exact Mass	784.11
IUPAC Name	N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
SMILES	O=C(Nc1ccc(SC(C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)c2ccccc2)cc1)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1
InChI	InChI=1S/C43H30Cl2N4O3S2/c44-33-18-17-31(36(45)25-33)24-37(47-40(50)29-12-5-2-6-13-29)41(51)46-34-19-21-35(22-20-34)54-39(28-10-3-1-4-11-28)42(52)49-43-48-38(26-53-43)32-16-15-27-9-7-8-14-30(27)23-32/h1-26,39H,(H,46,51)(H,47,50)(H,48,49,52)/b37-24-
InChIKey	RYLKSQSSOKOYSH-PNEAAFPUSA-N
XLogP	11.15
TPSA	100.19 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.78
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(2,4-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide (CID 22191648) is N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc(SC(C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)c2ccccc2)cc1)/C(=C/c1ccc(Cl)cc1Cl)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is RYLKSQSSOKOYSH-PNEAAFPUSA-N. The full InChI is InChI=1S/C43H30Cl2N4O3S2/c44-33-18-17-31(36(45)25-33)24-37(47-40(50)29-12-5-2-6-13-29)41(51)46-34-19-21-35(22-20-34)54-39(28-10-3-1-4-11-28)42(52)49-43-48-38(26-53-43)32-16-15-27-9-7-8-14-30(27)23-32/h1-26,39H,(H,46,51)(H,47,50)(H,48,49,52)/b37-24-.

What are the key properties of N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 785.78 g/mol, XLogP of 11.15, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).