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

C28H24FN3O4S2 — CID 18913116

IUPACethyl 2-[2-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(Sc2cccc(NC(=O)c3ccc(F)cc3)c2)c2ccccc2)n1
InChIInChI=1S/C28H24FN3O4S2/c1-2-36-24(33)16-22-17-37-28(31-22)32-27(35)25(18-7-4-3-5-8-18)38-23-10-6-9-21(15-23)30-26(34)19-11-13-20(29)14-12-19/h3-15,17,25H,2,16H2,1H3,(H,30,34)(H,31,32,35)
InChIKeyQQDVWGKDVWASHS-UHFFFAOYSA-N
MW549.65 g/mol
LogP6.11
Rot. Bonds10

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

ethyl 2-[2-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 18913116) has the molecular formula C28H24FN3O4S2 and a molecular weight of 549.65 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID18913116
Molecular FormulaC28H24FN3O4S2
Molecular Weight549.65 g/mol
Exact Mass549.12
IUPAC Nameethyl 2-[2-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)C(Sc2cccc(NC(=O)c3ccc(F)cc3)c2)c2ccccc2)n1
InChIInChI=1S/C28H24FN3O4S2/c1-2-36-24(33)16-22-17-37-28(31-22)32-27(35)25(18-7-4-3-5-8-18)38-23-10-6-9-21(15-23)30-26(34)19-11-13-20(29)14-12-19/h3-15,17,25H,2,16H2,1H3,(H,30,34)(H,31,32,35)
InChIKeyQQDVWGKDVWASHS-UHFFFAOYSA-N
XLogP6.11
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[[2-[3-[(4-fluorobenzoyl)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-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19298580
ethyl 2-[2-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19299228
4-fluoro-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18913131
ethyl 2-[2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18912468
ethyl 2-[2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 21170198
4-methoxy-N-[3-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18912987
4-fluoro-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18899845
4-fluoro-N-[3-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18899832
N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18913126
4-fluoro-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904338
4-fluoro-N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904339
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-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate (CID 18913116) is ethyl 2-[2-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)C(Sc2cccc(NC(=O)c3ccc(F)cc3)c2)c2ccccc2)n1.
What is the InChIKey of ethyl 2-[2-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is QQDVWGKDVWASHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O4S2/c1-2-36-24(33)16-22-17-37-28(31-22)32-27(35)25(18-7-4-3-5-8-18)38-23-10-6-9-21(15-23)30-26(34)19-11-13-20(29)14-12-19/h3-15,17,25H,2,16H2,1H3,(H,30,34)(H,31,32,35).
What are the key properties of ethyl 2-[2-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 549.65 g/mol, XLogP of 6.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 18913116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).