methyl 2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-4-carboxylate

C17H14ClN3O2S2 — CID 168583475

IUPACmethyl 2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Sc2ccc(NCc3cnc(Cl)s3)cc2)c1
InChIInChI=1S/C17H14ClN3O2S2/c1-23-16(22)11-6-7-19-15(8-11)24-13-4-2-12(3-5-13)20-9-14-10-21-17(18)25-14/h2-8,10,20H,9H2,1H3
InChIKeyQNIGRPBKXZHYIX-UHFFFAOYSA-N
MW391.91 g/mol
LogP4.74
Rot. Bonds6

About methyl 2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-4-carboxylate

methyl 2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-4-carboxylate (PubChem CID 168583475) has the molecular formula C17H14ClN3O2S2 and a molecular weight of 391.91 g/mol. Its IUPAC name is methyl 2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-4-carboxylate
PubChem CID168583475
Molecular FormulaC17H14ClN3O2S2
Molecular Weight391.91 g/mol
Exact Mass391.02
IUPAC Namemethyl 2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Sc2ccc(NCc3cnc(Cl)s3)cc2)c1
InChIInChI=1S/C17H14ClN3O2S2/c1-23-16(22)11-6-7-19-15(8-11)24-13-4-2-12(3-5-13)20-9-14-10-21-17(18)25-14/h2-8,10,20H,9H2,1H3
InChIKeyQNIGRPBKXZHYIX-UHFFFAOYSA-N
XLogP4.74
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.91
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]sulfanylpyridine-4-carboxylate
CID 168596705
methyl 2-(3,4-dichlorophenyl)sulfanylpyridine-4-carboxylate
CID 114075144
methyl 4-tert-butyl-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzoate
CID 168582315
4-(5-bromopyrimidin-2-yl)sulfanyl-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
CID 168583965
methyl 3-[(2-chloro-1,3-thiazol-5-yl)methylamino]-5-fluoro-4-methylbenzoate
CID 168581330
methyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate
CID 169366929
2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N-methylacetamide
CID 168583841
methyl 2-(4-pyrrolidin-1-ylphenyl)sulfanylpyridine-4-carboxylate
CID 168513404
methyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]pyridine-2-carboxylate
CID 66285848
ethyl 4-[(2-chloro-1,3-thiazol-5-yl)methylamino]-2-methylbenzoate
CID 168580385
[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-piperidin-1-ylmethanone
CID 168582571
[4-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 168583750

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-4-carboxylate?
The IUPAC name of methyl 2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-4-carboxylate (CID 168583475) is methyl 2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-4-carboxylate?
The canonical SMILES for methyl 2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-4-carboxylate is COC(=O)c1ccnc(Sc2ccc(NCc3cnc(Cl)s3)cc2)c1.
What is the InChIKey of methyl 2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-4-carboxylate?
The InChIKey is QNIGRPBKXZHYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2S2/c1-23-16(22)11-6-7-19-15(8-11)24-13-4-2-12(3-5-13)20-9-14-10-21-17(18)25-14/h2-8,10,20H,9H2,1H3.
What are the key properties of methyl 2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-4-carboxylate?
methyl 2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-4-carboxylate has a molecular weight of 391.91 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-4-carboxylate is sourced from PubChem (CID 168583475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).