6-chloro-3-fluoro-N-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3-thiazol-2-yl]pyridine-2-carboxamide

C13H11ClFN3O2S2 — CID 137412735

IUPAC6-chloro-3-fluoro-N-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3-thiazol-2-yl]pyridine-2-carboxamide
SMILESCC(C)(C=O)Sc1cnc(NC(=O)c2nc(Cl)ccc2F)s1
InChIInChI=1S/C13H11ClFN3O2S2/c1-13(2,6-19)22-9-5-16-12(21-9)18-11(20)10-7(15)3-4-8(14)17-10/h3-6H,1-2H3,(H,16,18,20)
InChIKeyWGODOIVQNQEQCN-UHFFFAOYSA-N
MW359.84 g/mol
LogP3.65
Rot. Bonds5

About 6-chloro-3-fluoro-N-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3-thiazol-2-yl]pyridine-2-carboxamide

6-chloro-3-fluoro-N-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3-thiazol-2-yl]pyridine-2-carboxamide (PubChem CID 137412735) has the molecular formula C13H11ClFN3O2S2 and a molecular weight of 359.84 g/mol. Its IUPAC name is 6-chloro-3-fluoro-N-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3-thiazol-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-fluoro-N-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3-thiazol-2-yl]pyridine-2-carboxamide
PubChem CID137412735
Molecular FormulaC13H11ClFN3O2S2
Molecular Weight359.84 g/mol
Exact Mass359.00
IUPAC Name6-chloro-3-fluoro-N-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3-thiazol-2-yl]pyridine-2-carboxamide
SMILESCC(C)(C=O)Sc1cnc(NC(=O)c2nc(Cl)ccc2F)s1
InChIInChI=1S/C13H11ClFN3O2S2/c1-13(2,6-19)22-9-5-16-12(21-9)18-11(20)10-7(15)3-4-8(14)17-10/h3-6H,1-2H3,(H,16,18,20)
InChIKeyWGODOIVQNQEQCN-UHFFFAOYSA-N
XLogP3.65
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-fluoro-N-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3-thiazol-2-yl]pyridine-2-carboxamide?
The IUPAC name of 6-chloro-3-fluoro-N-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3-thiazol-2-yl]pyridine-2-carboxamide (CID 137412735) is 6-chloro-3-fluoro-N-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3-thiazol-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-3-fluoro-N-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3-thiazol-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-chloro-3-fluoro-N-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3-thiazol-2-yl]pyridine-2-carboxamide is CC(C)(C=O)Sc1cnc(NC(=O)c2nc(Cl)ccc2F)s1.
What is the InChIKey of 6-chloro-3-fluoro-N-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3-thiazol-2-yl]pyridine-2-carboxamide?
The InChIKey is WGODOIVQNQEQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O2S2/c1-13(2,6-19)22-9-5-16-12(21-9)18-11(20)10-7(15)3-4-8(14)17-10/h3-6H,1-2H3,(H,16,18,20).
What are the key properties of 6-chloro-3-fluoro-N-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3-thiazol-2-yl]pyridine-2-carboxamide?
6-chloro-3-fluoro-N-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3-thiazol-2-yl]pyridine-2-carboxamide has a molecular weight of 359.84 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-fluoro-N-[5-(2-methyl-1-oxopropan-2-yl)sulfanyl-1,3-thiazol-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 137412735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).