N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

C28H22Cl2N4O3S2 — CID 19713845

About N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide

N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (PubChem CID 19713845) has the molecular formula C28H22Cl2N4O3S2 and a molecular weight of 597.55 g/mol. Its IUPAC name is N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• PubChem CID: 19713845
• Molecular Formula: C28H22Cl2N4O3S2
• Molecular Weight: 597.55 g/mol
• Exact Mass: 596.05
• IUPAC Name: N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
• SMILES: CC(Sc1ccc(NC(=O)/C(=C/c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)cc1)C(=O)Nc1nccs1
• InChI: InChI=1S/C28H22Cl2N4O3S2/c1-17(25(35)34-28-31-14-15-38-28)39-20-12-10-19(11-13-20)32-27(37)24(16-21-22(29)8-5-9-23(21)30)33-26(36)18-6-3-2-4-7-18/h2-17H,1H3,(H,32,37)(H,33,36)(H,31,34,35)/b24-16-
• InChIKey: MJJBGYGDPUZFOG-JLPGSUDCSA-N
• XLogP: 6.98
• TPSA: 100.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.55
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide (CID 19713845) is N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2c(Cl)cccc2Cl)NC(=O)c2ccccc2)cc1)C(=O)Nc1nccs1.

What is the InChIKey of N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

The InChIKey is MJJBGYGDPUZFOG-JLPGSUDCSA-N. The full InChI is InChI=1S/C28H22Cl2N4O3S2/c1-17(25(35)34-28-31-14-15-38-28)39-20-12-10-19(11-13-20)32-27(37)24(16-21-22(29)8-5-9-23(21)30)33-26(36)18-6-3-2-4-7-18/h2-17H,1H3,(H,32,37)(H,33,36)(H,31,34,35)/b24-16-.

What are the key properties of N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide?

N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide has a molecular weight of 597.55 g/mol, XLogP of 6.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(2,6-dichlorophenyl)-3-oxo-3-[4-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 19713845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).