ethyl 4-[3-chloro-4-(dimethylcarbamoylsulfanyl)-5-methoxyphenyl]-1,3-thiazole-2-carboxylate

C16H17ClN2O4S2 — CID 19375905

IUPACethyl 4-[3-chloro-4-(dimethylcarbamoylsulfanyl)-5-methoxyphenyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(Cl)c(SC(=O)N(C)C)c(OC)c2)cs1
InChIInChI=1S/C16H17ClN2O4S2/c1-5-23-15(20)14-18-11(8-24-14)9-6-10(17)13(12(7-9)22-4)25-16(21)19(2)3/h6-8H,5H2,1-4H3
InChIKeyRJQSYGIQWJSYBH-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.42
Rot. Bonds5

About ethyl 4-[3-chloro-4-(dimethylcarbamoylsulfanyl)-5-methoxyphenyl]-1,3-thiazole-2-carboxylate

ethyl 4-[3-chloro-4-(dimethylcarbamoylsulfanyl)-5-methoxyphenyl]-1,3-thiazole-2-carboxylate (PubChem CID 19375905) has the molecular formula C16H17ClN2O4S2 and a molecular weight of 400.91 g/mol. Its IUPAC name is ethyl 4-[3-chloro-4-(dimethylcarbamoylsulfanyl)-5-methoxyphenyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-chloro-4-(dimethylcarbamoylsulfanyl)-5-methoxyphenyl]-1,3-thiazole-2-carboxylate
PubChem CID19375905
Molecular FormulaC16H17ClN2O4S2
Molecular Weight400.91 g/mol
Exact Mass400.03
IUPAC Nameethyl 4-[3-chloro-4-(dimethylcarbamoylsulfanyl)-5-methoxyphenyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(Cl)c(SC(=O)N(C)C)c(OC)c2)cs1
InChIInChI=1S/C16H17ClN2O4S2/c1-5-23-15(20)14-18-11(8-24-14)9-6-10(17)13(12(7-9)22-4)25-16(21)19(2)3/h6-8H,5H2,1-4H3
InChIKeyRJQSYGIQWJSYBH-UHFFFAOYSA-N
XLogP4.42
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(3-chloro-4,5-dimethoxyphenyl)-1,3-thiazole-2-carboxylate
CID 19375962
ethyl 4-(3,4-dichlorophenyl)-1,3-thiazole-2-carboxylate
CID 46242291
ethyl 4-(4-hydroxyphenyl)-1,3-thiazole-2-carboxylate
CID 175364490
ethyl 4-pyridin-3-yl-1,3-thiazole-2-carboxylate;hydrobromide
CID 71756591
ethyl 4-(3-formyl-4-hydroxyphenyl)-1,3-thiazole-2-carboxylate
CID 175364501
ethyl 4-(3-methylthiophen-2-yl)-1,3-thiazole-2-carboxylate
CID 63992032
ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
CID 10423662
ethyl 4-thiophen-2-yl-1,3-thiazole-2-carboxylate
CID 22009789
ethyl 3-oxo-3-(4-phenyl-1,3-thiazol-2-yl)propanoate;ethyl 4-phenyl-1,3-thiazole-2-carboxylate
CID 161224499
ethyl 4-[3,3-dimethylbutan-2-yl(methyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697900
ethyl 4-[3-(tetrazol-1-yl)phenyl]-1,3-thiazole-2-carboxylate
CID 61385361
ethyl 4-[(3,4-dichlorophenyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 116697597

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-chloro-4-(dimethylcarbamoylsulfanyl)-5-methoxyphenyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[3-chloro-4-(dimethylcarbamoylsulfanyl)-5-methoxyphenyl]-1,3-thiazole-2-carboxylate (CID 19375905) is ethyl 4-[3-chloro-4-(dimethylcarbamoylsulfanyl)-5-methoxyphenyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-chloro-4-(dimethylcarbamoylsulfanyl)-5-methoxyphenyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[3-chloro-4-(dimethylcarbamoylsulfanyl)-5-methoxyphenyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(-c2cc(Cl)c(SC(=O)N(C)C)c(OC)c2)cs1.
What is the InChIKey of ethyl 4-[3-chloro-4-(dimethylcarbamoylsulfanyl)-5-methoxyphenyl]-1,3-thiazole-2-carboxylate?
The InChIKey is RJQSYGIQWJSYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4S2/c1-5-23-15(20)14-18-11(8-24-14)9-6-10(17)13(12(7-9)22-4)25-16(21)19(2)3/h6-8H,5H2,1-4H3.
What are the key properties of ethyl 4-[3-chloro-4-(dimethylcarbamoylsulfanyl)-5-methoxyphenyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[3-chloro-4-(dimethylcarbamoylsulfanyl)-5-methoxyphenyl]-1,3-thiazole-2-carboxylate has a molecular weight of 400.91 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-chloro-4-(dimethylcarbamoylsulfanyl)-5-methoxyphenyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 19375905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).