ethyl 2-[2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate

C28H24N4O6S2 — CID 19298580

IUPACethyl 2-[2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(Sc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)c2ccccc2)n1
InChIInChI=1S/C28H24N4O6S2/c1-2-38-24(33)16-21-17-39-28(30-21)31-27(35)25(18-7-4-3-5-8-18)40-23-10-6-9-20(15-23)29-26(34)19-11-13-22(14-12-19)32(36)37/h3-15,17,25H,2,16H2,1H3,(H,29,34)(H,30,31,35)
InChIKeyJKMAAILXJZHWJZ-UHFFFAOYSA-N
MW576.66 g/mol
LogP5.88
Rot. Bonds11

About ethyl 2-[2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 19298580) has the molecular formula C28H24N4O6S2 and a molecular weight of 576.66 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID19298580
Molecular FormulaC28H24N4O6S2
Molecular Weight576.66 g/mol
Exact Mass576.11
IUPAC Nameethyl 2-[2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(Sc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)c2ccccc2)n1
InChIInChI=1S/C28H24N4O6S2/c1-2-38-24(33)16-21-17-39-28(30-21)31-27(35)25(18-7-4-3-5-8-18)40-23-10-6-9-20(15-23)29-26(34)19-11-13-22(14-12-19)32(36)37/h3-15,17,25H,2,16H2,1H3,(H,29,34)(H,30,31,35)
InChIKeyJKMAAILXJZHWJZ-UHFFFAOYSA-N
XLogP5.88
TPSA140.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.66
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18913116
ethyl 2-[2-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19299228
ethyl 2-[2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18912468
ethyl 2-[2-[2-[3-[[(E)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
CID 19320638
ethyl 2-[2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 21170198
N-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18900130
N-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18900121
4-methoxy-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18912987
N-[3-[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 19298541
4-fluoro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18913131
ethyl 2-[2-[[(2R)-2-(4-nitrophenyl)propanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 1313392
ethyl 2-[2-[2-(3-acetamidophenyl)sulfanylbutanoylamino]-1,3-thiazol-4-yl]acetate
CID 18912306

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate (CID 19298580) is ethyl 2-[2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C(Sc2cccc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)c2ccccc2)n1.
What is the InChIKey of ethyl 2-[2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is JKMAAILXJZHWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O6S2/c1-2-38-24(33)16-21-17-39-28(30-21)31-27(35)25(18-7-4-3-5-8-18)40-23-10-6-9-20(15-23)29-26(34)19-11-13-22(14-12-19)32(36)37/h3-15,17,25H,2,16H2,1H3,(H,29,34)(H,30,31,35).
What are the key properties of ethyl 2-[2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 576.66 g/mol, XLogP of 5.88, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 19298580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).