methyl (2Z)-3-(2-chlorophenyl)-2-ethoxycarbonylimino-1,3-thiazole-4-carboxylate

C14H13ClN2O4S — CID 156824307

IUPACmethyl (2Z)-3-(2-chlorophenyl)-2-ethoxycarbonylimino-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)/N=c1\scc(C(=O)OC)n1-c1ccccc1Cl
InChIInChI=1S/C14H13ClN2O4S/c1-3-21-14(19)16-13-17(10-7-5-4-6-9(10)15)11(8-22-13)12(18)20-2/h4-8H,3H2,1-2H3/b16-13-
InChIKeyLMRIUKIOKGHPBE-SSZFMOIBSA-N
MW340.79 g/mol
LogP3.04
Rot. Bonds3

About methyl (2Z)-3-(2-chlorophenyl)-2-ethoxycarbonylimino-1,3-thiazole-4-carboxylate

methyl (2Z)-3-(2-chlorophenyl)-2-ethoxycarbonylimino-1,3-thiazole-4-carboxylate (PubChem CID 156824307) has the molecular formula C14H13ClN2O4S and a molecular weight of 340.79 g/mol. Its IUPAC name is methyl (2Z)-3-(2-chlorophenyl)-2-ethoxycarbonylimino-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (2Z)-3-(2-chlorophenyl)-2-ethoxycarbonylimino-1,3-thiazole-4-carboxylate
PubChem CID156824307
Molecular FormulaC14H13ClN2O4S
Molecular Weight340.79 g/mol
Exact Mass340.03
IUPAC Namemethyl (2Z)-3-(2-chlorophenyl)-2-ethoxycarbonylimino-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)/N=c1\scc(C(=O)OC)n1-c1ccccc1Cl
InChIInChI=1S/C14H13ClN2O4S/c1-3-21-14(19)16-13-17(10-7-5-4-6-9(10)15)11(8-22-13)12(18)20-2/h4-8H,3H2,1-2H3/b16-13-
InChIKeyLMRIUKIOKGHPBE-SSZFMOIBSA-N
XLogP3.04
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-3-(2-chlorophenyl)-2-ethoxycarbonylimino-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl (2Z)-3-(2-chlorophenyl)-2-ethoxycarbonylimino-1,3-thiazole-4-carboxylate (CID 156824307) is methyl (2Z)-3-(2-chlorophenyl)-2-ethoxycarbonylimino-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl (2Z)-3-(2-chlorophenyl)-2-ethoxycarbonylimino-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl (2Z)-3-(2-chlorophenyl)-2-ethoxycarbonylimino-1,3-thiazole-4-carboxylate is CCOC(=O)/N=c1\scc(C(=O)OC)n1-c1ccccc1Cl.
What is the InChIKey of methyl (2Z)-3-(2-chlorophenyl)-2-ethoxycarbonylimino-1,3-thiazole-4-carboxylate?
The InChIKey is LMRIUKIOKGHPBE-SSZFMOIBSA-N. The full InChI is InChI=1S/C14H13ClN2O4S/c1-3-21-14(19)16-13-17(10-7-5-4-6-9(10)15)11(8-22-13)12(18)20-2/h4-8H,3H2,1-2H3/b16-13-.
What are the key properties of methyl (2Z)-3-(2-chlorophenyl)-2-ethoxycarbonylimino-1,3-thiazole-4-carboxylate?
methyl (2Z)-3-(2-chlorophenyl)-2-ethoxycarbonylimino-1,3-thiazole-4-carboxylate has a molecular weight of 340.79 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-3-(2-chlorophenyl)-2-ethoxycarbonylimino-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 156824307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).