ethyl 2-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate

C13H13ClN2O2S — CID 82045361

IUPACethyl 2-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(N)c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H13ClN2O2S/c1-2-18-13(17)10-7-19-12(16-10)11(15)8-3-5-9(14)6-4-8/h3-7,11H,2,15H2,1H3
InChIKeyHOKZJSDOWKDNNG-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.02
Rot. Bonds4

About ethyl 2-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate

ethyl 2-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 82045361) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is ethyl 2-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
PubChem CID82045361
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Nameethyl 2-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C(N)c2ccc(Cl)cc2)n1
InChIInChI=1S/C13H13ClN2O2S/c1-2-18-13(17)10-7-19-12(16-10)11(15)8-3-5-9(14)6-4-8/h3-7,11H,2,15H2,1H3
InChIKeyHOKZJSDOWKDNNG-UHFFFAOYSA-N
XLogP3.02
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[amino-(3-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate
CID 82045366
ethyl 2-[amino-(3-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 82045365
ethyl 2-[amino-(2-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
CID 82045364
ethyl 2-(3-amino-1,2-dihydroxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171868599
ethyl 2-(2-amino-4-chlorobenzoyl)-1,3-thiazole-4-carboxylate
CID 168886969
ethyl 2-[[(4-chlorophenyl)sulfonyl-propan-2-ylamino]methyl]-1,3-thiazole-4-carboxylate
CID 1198361
ethyl 2-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-1,3-thiazole-4-carboxylate
CID 171864491
ethyl 2-[4-(4-chlorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 122476822
ethyl 2-(1,2-dihydroxy-4-sulfanylbutyl)-1,3-thiazole-4-carboxylate
CID 171874528
ethyl 2-(4-bromo-3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 114077100
ethyl 2-(1-amino-2-methylpropyl)-1,3-thiazole-4-carboxylate;2,2,2-trifluoroacetate
CID 171922201
ethyl 2-(4-chloro-2-methoxyphenyl)-1,3-thiazole-4-carboxylate
CID 106819010

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate (CID 82045361) is ethyl 2-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C(N)c2ccc(Cl)cc2)n1.
What is the InChIKey of ethyl 2-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is HOKZJSDOWKDNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c1-2-18-13(17)10-7-19-12(16-10)11(15)8-3-5-9(14)6-4-8/h3-7,11H,2,15H2,1H3.
What are the key properties of ethyl 2-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate?
ethyl 2-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 296.78 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[amino-(4-chlorophenyl)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 82045361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).