ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-1,3-thiazol-4-yl]benzoate

C21H19ClN2O3S2 — CID 2334522

IUPACethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-1,3-thiazol-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2csc(NC(=O)CSCc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H19ClN2O3S2/c1-2-27-20(26)16-7-5-15(6-8-16)18-12-29-21(23-18)24-19(25)13-28-11-14-3-9-17(22)10-4-14/h3-10,12H,2,11,13H2,1H3,(H,23,24,25)
InChIKeyVPNVUENYQQNKML-UHFFFAOYSA-N
MW446.98 g/mol
LogP5.51
Rot. Bonds8

About ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-1,3-thiazol-4-yl]benzoate

ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-1,3-thiazol-4-yl]benzoate (PubChem CID 2334522) has the molecular formula C21H19ClN2O3S2 and a molecular weight of 446.98 g/mol. Its IUPAC name is ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-1,3-thiazol-4-yl]benzoate
PubChem CID2334522
Molecular FormulaC21H19ClN2O3S2
Molecular Weight446.98 g/mol
Exact Mass446.05
IUPAC Nameethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-1,3-thiazol-4-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2csc(NC(=O)CSCc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H19ClN2O3S2/c1-2-27-20(26)16-7-5-15(6-8-16)18-12-29-21(23-18)24-19(25)13-28-11-14-3-9-17(22)10-4-14/h3-10,12H,2,11,13H2,1H3,(H,23,24,25)
InChIKeyVPNVUENYQQNKML-UHFFFAOYSA-N
XLogP5.51
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-1,3-thiazol-4-yl]benzoate with MolForge

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Related Compounds

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 16547912
methyl 2-[2-[[4-(4-ethylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylacetate
CID 16544084
ethyl N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]carbamate
CID 3624682
2-(4-chlorophenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 844056
2-[(4-chlorophenyl)methylsulfanyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 16550690
2-(4-chlorophenyl)sulfanyl-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetamide
CID 1479323
2-(4-chlorophenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 8748052
methyl 4-[2-[[2-(4-methylphenyl)acetyl]amino]-1,3-thiazol-4-yl]benzoate
CID 43951125
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2387834
2-[(4-methylphenyl)methylsulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 16615164
[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] butanoate
CID 123388088
N-[2-[[4-[4-(acetamidomethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-4-chlorobenzamide
CID 108762417

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-1,3-thiazol-4-yl]benzoate?
The IUPAC name of ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-1,3-thiazol-4-yl]benzoate (CID 2334522) is ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-1,3-thiazol-4-yl]benzoate is CCOC(=O)c1ccc(-c2csc(NC(=O)CSCc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-1,3-thiazol-4-yl]benzoate?
The InChIKey is VPNVUENYQQNKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S2/c1-2-27-20(26)16-7-5-15(6-8-16)18-12-29-21(23-18)24-19(25)13-28-11-14-3-9-17(22)10-4-14/h3-10,12H,2,11,13H2,1H3,(H,23,24,25).
What are the key properties of ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-1,3-thiazol-4-yl]benzoate?
ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-1,3-thiazol-4-yl]benzoate has a molecular weight of 446.98 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 2334522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).