ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate

About ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 19713768) has the molecular formula C37H30Cl2N4O5S2 and a molecular weight of 745.71 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name	ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID	19713768
Molecular Formula	C37H30Cl2N4O5S2
Molecular Weight	745.71 g/mol
Exact Mass	744.10
IUPAC Name	ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILES	CCOC(=O)Cc1csc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccc(Cl)c3Cl)NC(=O)c3ccccc3)cc2)c2ccccc2)n1
InChI	InChI=1S/C37H30Cl2N4O5S2/c1-2-48-31(44)21-27-22-49-37(41-27)43-36(47)33(23-10-5-3-6-11-23)50-28-18-16-26(17-19-28)40-35(46)30(20-25-14-9-15-29(38)32(25)39)42-34(45)24-12-7-4-8-13-24/h3-20,22,33H,2,21H2,1H3,(H,40,46)(H,42,45)(H,41,43,47)/b30-20-
InChIKey	KSPWBPKCLKRFMS-COEJQBHMSA-N
XLogP	8.44
TPSA	126.49 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.71
LogP ≤ 5	8.44
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 ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?

The IUPAC name of ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate (CID 19713768) is ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate.

What is the SMILES notation for ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?

The canonical SMILES for ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C(Sc2ccc(NC(=O)/C(=C/c3cccc(Cl)c3Cl)NC(=O)c3ccccc3)cc2)c2ccccc2)n1.

What is the InChIKey of ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?

The InChIKey is KSPWBPKCLKRFMS-COEJQBHMSA-N. The full InChI is InChI=1S/C37H30Cl2N4O5S2/c1-2-48-31(44)21-27-22-49-37(41-27)43-36(47)33(23-10-5-3-6-11-23)50-28-18-16-26(17-19-28)40-35(46)30(20-25-14-9-15-29(38)32(25)39)42-34(45)24-12-7-4-8-13-24/h3-20,22,33H,2,21H2,1H3,(H,40,46)(H,42,45)(H,41,43,47)/b30-20-.

What are the key properties of ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?

ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 745.71 g/mol, XLogP of 8.44, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[2-[4-[[(Z)-2-benzamido-3-(2,3-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19713768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).