tert-butyl 2-[2-chloro-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3-thiazole-4-carboxylate

C18H16ClN3O4S2 — CID 162402854

IUPACtert-butyl 2-[2-chloro-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2ccc(-c3nc(C(=O)OC(C)(C)C)cs3)c(Cl)n2)n1
InChIInChI=1S/C18H16ClN3O4S2/c1-18(2,3)26-17(24)12-8-27-14(21-12)9-5-6-10(20-13(9)19)15-22-11(7-28-15)16(23)25-4/h5-8H,1-4H3
InChIKeyPVQJVSYVSXBKJB-UHFFFAOYSA-N
MW437.93 g/mol
LogP4.72
Rot. Bonds4

About tert-butyl 2-[2-chloro-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3-thiazole-4-carboxylate

tert-butyl 2-[2-chloro-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3-thiazole-4-carboxylate (PubChem CID 162402854) has the molecular formula C18H16ClN3O4S2 and a molecular weight of 437.93 g/mol. Its IUPAC name is tert-butyl 2-[2-chloro-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-chloro-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3-thiazole-4-carboxylate
PubChem CID162402854
Molecular FormulaC18H16ClN3O4S2
Molecular Weight437.93 g/mol
Exact Mass437.03
IUPAC Nametert-butyl 2-[2-chloro-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(-c2ccc(-c3nc(C(=O)OC(C)(C)C)cs3)c(Cl)n2)n1
InChIInChI=1S/C18H16ClN3O4S2/c1-18(2,3)26-17(24)12-8-27-14(21-12)9-5-6-10(20-13(9)19)15-22-11(7-28-15)16(23)25-4/h5-8H,1-4H3
InChIKeyPVQJVSYVSXBKJB-UHFFFAOYSA-N
XLogP4.72
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-chloro-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of tert-butyl 2-[2-chloro-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3-thiazole-4-carboxylate (CID 162402854) is tert-butyl 2-[2-chloro-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-chloro-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-[2-chloro-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(-c2ccc(-c3nc(C(=O)OC(C)(C)C)cs3)c(Cl)n2)n1.
What is the InChIKey of tert-butyl 2-[2-chloro-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3-thiazole-4-carboxylate?
The InChIKey is PVQJVSYVSXBKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4S2/c1-18(2,3)26-17(24)12-8-27-14(21-12)9-5-6-10(20-13(9)19)15-22-11(7-28-15)16(23)25-4/h5-8H,1-4H3.
What are the key properties of tert-butyl 2-[2-chloro-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3-thiazole-4-carboxylate?
tert-butyl 2-[2-chloro-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3-thiazole-4-carboxylate has a molecular weight of 437.93 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-chloro-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)-3-pyridinyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 162402854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).