tert-butyl 2-(2-chloro-6-ethoxycarbonyl-3-pyridinyl)-1,3-thiazole-4-carboxylate

C16H17ClN2O4S — CID 177464985

IUPACtert-butyl 2-(2-chloro-6-ethoxycarbonyl-3-pyridinyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ccc(-c2nc(C(=O)OC(C)(C)C)cs2)c(Cl)n1
InChIInChI=1S/C16H17ClN2O4S/c1-5-22-14(20)10-7-6-9(12(17)18-10)13-19-11(8-24-13)15(21)23-16(2,3)4/h6-8H,5H2,1-4H3
InChIKeyULLZYHNBUFYYRT-UHFFFAOYSA-N
MW368.84 g/mol
LogP3.99
Rot. Bonds4

About tert-butyl 2-(2-chloro-6-ethoxycarbonyl-3-pyridinyl)-1,3-thiazole-4-carboxylate

tert-butyl 2-(2-chloro-6-ethoxycarbonyl-3-pyridinyl)-1,3-thiazole-4-carboxylate (PubChem CID 177464985) has the molecular formula C16H17ClN2O4S and a molecular weight of 368.84 g/mol. Its IUPAC name is tert-butyl 2-(2-chloro-6-ethoxycarbonyl-3-pyridinyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-chloro-6-ethoxycarbonyl-3-pyridinyl)-1,3-thiazole-4-carboxylate
PubChem CID177464985
Molecular FormulaC16H17ClN2O4S
Molecular Weight368.84 g/mol
Exact Mass368.06
IUPAC Nametert-butyl 2-(2-chloro-6-ethoxycarbonyl-3-pyridinyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1ccc(-c2nc(C(=O)OC(C)(C)C)cs2)c(Cl)n1
InChIInChI=1S/C16H17ClN2O4S/c1-5-22-14(20)10-7-6-9(12(17)18-10)13-19-11(8-24-13)15(21)23-16(2,3)4/h6-8H,5H2,1-4H3
InChIKeyULLZYHNBUFYYRT-UHFFFAOYSA-N
XLogP3.99
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-{[(2-Methylphenyl)carbamoyl]methyl}-1,3-thiazol-4-YL)methyl 3,6-dichloropyridine-2-carboxylate
CID 25162639
Ethyl 2-[6-(dimethoxymethyl)-2-(1-ethoxyethenyl)-3-pyridinyl]-1,3-thiazole-4-carboxylate
CID 11143354
Methyl 2-(6-methoxycarbonyl-2-phenyl-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 11164059
Ethyl 2-[6-methoxycarbonyl-2-(2-methyl-1,3-thiazol-4-yl)-3-pyridinyl]-1,3-thiazole-4-carboxylate
CID 11406624
Tert-butyl 2-(2-chloro-6-cyano-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 162402853
Tert-butyl 2-[2-chloro-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3-thiazole-4-carboxylate
CID 162402854
Tert-butyl 2-(6-ethoxycarbonyl-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 178342015
Tert-butyl 2-(6-carbamoyl-2-chloro-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 178342016
Tert-butyl 2-(6-carbamothioyl-2-chloro-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 178342018
Tert-butyl 2-[2-chloro-6-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3-thiazole-4-carboxylate
CID 178342019
[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate
CID 9115936
Ethyl 2-(2,6-Dichloropyridin-4-yl)thiazole-4-carboxylate
CID 18772052

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-chloro-6-ethoxycarbonyl-3-pyridinyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of tert-butyl 2-(2-chloro-6-ethoxycarbonyl-3-pyridinyl)-1,3-thiazole-4-carboxylate (CID 177464985) is tert-butyl 2-(2-chloro-6-ethoxycarbonyl-3-pyridinyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-chloro-6-ethoxycarbonyl-3-pyridinyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-(2-chloro-6-ethoxycarbonyl-3-pyridinyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1ccc(-c2nc(C(=O)OC(C)(C)C)cs2)c(Cl)n1.
What is the InChIKey of tert-butyl 2-(2-chloro-6-ethoxycarbonyl-3-pyridinyl)-1,3-thiazole-4-carboxylate?
The InChIKey is ULLZYHNBUFYYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4S/c1-5-22-14(20)10-7-6-9(12(17)18-10)13-19-11(8-24-13)15(21)23-16(2,3)4/h6-8H,5H2,1-4H3.
What are the key properties of tert-butyl 2-(2-chloro-6-ethoxycarbonyl-3-pyridinyl)-1,3-thiazole-4-carboxylate?
tert-butyl 2-(2-chloro-6-ethoxycarbonyl-3-pyridinyl)-1,3-thiazole-4-carboxylate has a molecular weight of 368.84 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-chloro-6-ethoxycarbonyl-3-pyridinyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 177464985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).