methyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate

C15H14ClN3O2S — CID 169366929

IUPACmethyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Sc2ccc(/N=C(/N)CCl)cc2)c1
InChIInChI=1S/C15H14ClN3O2S/c1-21-15(20)10-6-7-18-14(8-10)22-12-4-2-11(3-5-12)19-13(17)9-16/h2-8H,9H2,1H3,(H2,17,19)
InChIKeySWOKKBHBFPTFJE-UHFFFAOYSA-N
MW335.82 g/mol
LogP3.25
Rot. Bonds5

About methyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate

methyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate (PubChem CID 169366929) has the molecular formula C15H14ClN3O2S and a molecular weight of 335.82 g/mol. Its IUPAC name is methyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate
PubChem CID169366929
Molecular FormulaC15H14ClN3O2S
Molecular Weight335.82 g/mol
Exact Mass335.05
IUPAC Namemethyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Sc2ccc(/N=C(/N)CCl)cc2)c1
InChIInChI=1S/C15H14ClN3O2S/c1-21-15(20)10-6-7-18-14(8-10)22-12-4-2-11(3-5-12)19-13(17)9-16/h2-8H,9H2,1H3,(H2,17,19)
InChIKeySWOKKBHBFPTFJE-UHFFFAOYSA-N
XLogP3.25
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.82
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate
CID 169368107
methyl 2-(3,4-dichlorophenyl)sulfanylpyridine-4-carboxylate
CID 114075144
methyl 2-(4-pyrrolidin-1-ylphenyl)sulfanylpyridine-4-carboxylate
CID 168513404
ethyl 2-(4-bromophenyl)sulfanylpyridine-4-carboxylate
CID 169336860
methyl 2-[4-(2,3-dihydroxypropylamino)phenyl]sulfanylpyridine-4-carboxylate
CID 168596705
methyl 2-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]sulfanylpyridine-4-carboxylate
CID 168583475
methyl 4-[(1-amino-2-chloroethylidene)amino]-3-methylbenzoate
CID 169364915
ethyl 2-[3-[(1-amino-2-chloroethylidene)amino]phenoxy]pyridine-4-carboxylate
CID 169368008
N'-[4-(5-bromopyrimidin-2-yl)sulfanylphenyl]-2-chloroethanimidamide
CID 169366488
methyl 2-[4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfanylpyridine-4-carboxylate
CID 169344128
4-[(1-amino-2-chloroethylidene)amino]benzamide
CID 169369705
methyl 2-(2-aminoethylamino)pyridine-4-carboxylate
CID 83830934

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate?
The IUPAC name of methyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate (CID 169366929) is methyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate?
The canonical SMILES for methyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate is COC(=O)c1ccnc(Sc2ccc(/N=C(/N)CCl)cc2)c1.
What is the InChIKey of methyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate?
The InChIKey is SWOKKBHBFPTFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2S/c1-21-15(20)10-6-7-18-14(8-10)22-12-4-2-11(3-5-12)19-13(17)9-16/h2-8H,9H2,1H3,(H2,17,19).
What are the key properties of methyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate?
methyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate has a molecular weight of 335.82 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1-amino-2-chloroethylidene)amino]phenyl]sulfanylpyridine-4-carboxylate is sourced from PubChem (CID 169366929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).