[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate

C18H14Cl2N2O2S — CID 8511475

IUPAC[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCc2csc(-c3ccccc3Cl)n2)c(Cl)n1
InChIInChI=1S/C18H14Cl2N2O2S/c1-10-7-11(2)21-16(20)15(10)18(23)24-8-12-9-25-17(22-12)13-5-3-4-6-14(13)19/h3-7,9H,8H2,1-2H3
InChIKeySVWNLXJOWGBDTC-UHFFFAOYSA-N
MW393.30 g/mol
LogP5.49
Rot. Bonds4

About [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate

[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate (PubChem CID 8511475) has the molecular formula C18H14Cl2N2O2S and a molecular weight of 393.30 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
PubChem CID8511475
Molecular FormulaC18H14Cl2N2O2S
Molecular Weight393.30 g/mol
Exact Mass392.02
IUPAC Name[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCc2csc(-c3ccccc3Cl)n2)c(Cl)n1
InChIInChI=1S/C18H14Cl2N2O2S/c1-10-7-11(2)21-16(20)15(10)18(23)24-8-12-9-25-17(22-12)13-5-3-4-6-14(13)19/h3-7,9H,8H2,1-2H3
InChIKeySVWNLXJOWGBDTC-UHFFFAOYSA-N
XLogP5.49
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.30
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-phenyl-1,3-thiazol-4-yl)methyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 7780439
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-(methylsulfinylmethyl)benzoate
CID 46692262
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 4-(methanesulfonamido)benzoate
CID 30937526
(3-methyl-1,2-oxazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 9477863
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675420
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)acetate
CID 8011882
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate
CID 167780209
[2-(2,3-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl 2-chlorobenzoate
CID 7775955
2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-methoxyacetamide
CID 51279381
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-benzamidoacetate
CID 7783403
2-[[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]propanoic acid
CID 43237495
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511487

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The IUPAC name of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate (CID 8511475) is [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate is Cc1cc(C)c(C(=O)OCc2csc(-c3ccccc3Cl)n2)c(Cl)n1.
What is the InChIKey of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The InChIKey is SVWNLXJOWGBDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2S/c1-10-7-11(2)21-16(20)15(10)18(23)24-8-12-9-25-17(22-12)13-5-3-4-6-14(13)19/h3-7,9H,8H2,1-2H3.
What are the key properties of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate?
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate has a molecular weight of 393.30 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 8511475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).