methyl 4-chloro-2-(2-propoxyphenyl)-1,3-thiazole-5-carboxylate

C14H14ClNO3S — CID 104663044

IUPACmethyl 4-chloro-2-(2-propoxyphenyl)-1,3-thiazole-5-carboxylate
SMILESCCCOc1ccccc1-c1nc(Cl)c(C(=O)OC)s1
InChIInChI=1S/C14H14ClNO3S/c1-3-8-19-10-7-5-4-6-9(10)13-16-12(15)11(20-13)14(17)18-2/h4-7H,3,8H2,1-2H3
InChIKeyZBCNSZIKNGKYAU-UHFFFAOYSA-N
MW311.79 g/mol
LogP4.04
Rot. Bonds5

About methyl 4-chloro-2-(2-propoxyphenyl)-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(2-propoxyphenyl)-1,3-thiazole-5-carboxylate (PubChem CID 104663044) has the molecular formula C14H14ClNO3S and a molecular weight of 311.79 g/mol. Its IUPAC name is methyl 4-chloro-2-(2-propoxyphenyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(2-propoxyphenyl)-1,3-thiazole-5-carboxylate
PubChem CID104663044
Molecular FormulaC14H14ClNO3S
Molecular Weight311.79 g/mol
Exact Mass311.04
IUPAC Namemethyl 4-chloro-2-(2-propoxyphenyl)-1,3-thiazole-5-carboxylate
SMILESCCCOc1ccccc1-c1nc(Cl)c(C(=O)OC)s1
InChIInChI=1S/C14H14ClNO3S/c1-3-8-19-10-7-5-4-6-9(10)13-16-12(15)11(20-13)14(17)18-2/h4-7H,3,8H2,1-2H3
InChIKeyZBCNSZIKNGKYAU-UHFFFAOYSA-N
XLogP4.04
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.79
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-2-(2,3-difluorophenyl)-1,3-thiazole-5-carboxylate
CID 79078795
methyl 4-chloro-2-(4-methyl-3-pyridinyl)-1,3-thiazole-5-carboxylate
CID 79079553
methyl 4-chloro-2-(1H-pyrrol-2-yl)-1,3-thiazole-5-carboxylate
CID 136678166
methyl 4-chloro-2-(3,4-dihydro-2H-chromen-8-yl)-1,3-thiazole-5-carboxylate
CID 114747173
methyl 2-(4-bromophenyl)-4-chloro-1,3-thiazole-5-carboxylate
CID 79079263
methyl 4-chloro-2-(3-methylphenyl)-1,3-thiazole-5-carboxylate
CID 79073840
2-(2-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980399
2-(2-ethoxyphenyl)-4-propyl-1,3-thiazole-5-carbohydrazide
CID 82432610
methyl 4-chloro-2-[(2-hydroxyphenyl)methylamino]-1,3-thiazole-5-carboxylate
CID 103894493
methyl 4-chloro-2-[4-(dimethylamino)phenyl]-1,3-thiazole-5-carboxylate
CID 79073332
methyl 4-chloro-2-(2-phenylpyrazol-3-yl)-1,3-thiazole-5-carboxylate
CID 107331334
methyl 4-chloro-2-[methyl(propyl)amino]-1,3-thiazole-5-carboxylate
CID 60845621

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(2-propoxyphenyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(2-propoxyphenyl)-1,3-thiazole-5-carboxylate (CID 104663044) is methyl 4-chloro-2-(2-propoxyphenyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(2-propoxyphenyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(2-propoxyphenyl)-1,3-thiazole-5-carboxylate is CCCOc1ccccc1-c1nc(Cl)c(C(=O)OC)s1.
What is the InChIKey of methyl 4-chloro-2-(2-propoxyphenyl)-1,3-thiazole-5-carboxylate?
The InChIKey is ZBCNSZIKNGKYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3S/c1-3-8-19-10-7-5-4-6-9(10)13-16-12(15)11(20-13)14(17)18-2/h4-7H,3,8H2,1-2H3.
What are the key properties of methyl 4-chloro-2-(2-propoxyphenyl)-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(2-propoxyphenyl)-1,3-thiazole-5-carboxylate has a molecular weight of 311.79 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(2-propoxyphenyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 104663044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).