2-[(4-cyanoanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid

C15H10N4O2S — CID 150212570

IUPAC2-[(4-cyanoanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid
SMILESN#Cc1ccc(NCc2nc3cc(C(=O)O)cnc3s2)cc1
InChIInChI=1S/C15H10N4O2S/c16-6-9-1-3-11(4-2-9)17-8-13-19-12-5-10(15(20)21)7-18-14(12)22-13/h1-5,7,17H,8H2,(H,20,21)
InChIKeyFRULMSCTISYCKG-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.87
Rot. Bonds4

About 2-[(4-cyanoanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid

2-[(4-cyanoanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 150212570) has the molecular formula C15H10N4O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-[(4-cyanoanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-[(4-cyanoanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid
PubChem CID150212570
Molecular FormulaC15H10N4O2S
Molecular Weight310.34 g/mol
Exact Mass310.05
IUPAC Name2-[(4-cyanoanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid
SMILESN#Cc1ccc(NCc2nc3cc(C(=O)O)cnc3s2)cc1
InChIInChI=1S/C15H10N4O2S/c16-6-9-1-3-11(4-2-9)17-8-13-19-12-5-10(15(20)21)7-18-14(12)22-13/h1-5,7,17H,8H2,(H,20,21)
InChIKeyFRULMSCTISYCKG-UHFFFAOYSA-N
XLogP2.87
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-4-[(4-cyanoanilino)methyl]benzoic acid
CID 103235621
2-bromo-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid
CID 84709626
ethyl 3-[[2-[(4-cyanoanilino)methyl]-1,3-benzothiazole-5-carbonyl]-propylamino]propanoate
CID 18412429
4-[(2-chloro-1,3-thiazol-5-yl)methylamino]benzonitrile
CID 168579564
formic acid;4-(quinolin-3-ylmethylamino)benzonitrile
CID 171677640
4-[[(5-cyano-2-pyridinyl)amino]methyl]benzoic acid
CID 24705789
4-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 62231543
3-[(4-cyanoanilino)methyl]furan-2-carboxylic acid
CID 103235612
4-[(5-methylpyrazin-2-yl)methylamino]benzonitrile
CID 62845592
4-[[6-(4-cyanoanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193354
4-[[1-methyl-5-(1-methylcyclopentanecarbonyl)benzimidazol-2-yl]methylamino]benzonitrile
CID 57478917
5-(benzylamino)-N-(4-cyanophenyl)pyridine-2-carboxamide
CID 109188122

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanoanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid?
The IUPAC name of 2-[(4-cyanoanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid (CID 150212570) is 2-[(4-cyanoanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 2-[(4-cyanoanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid?
The canonical SMILES for 2-[(4-cyanoanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid is N#Cc1ccc(NCc2nc3cc(C(=O)O)cnc3s2)cc1.
What is the InChIKey of 2-[(4-cyanoanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid?
The InChIKey is FRULMSCTISYCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O2S/c16-6-9-1-3-11(4-2-9)17-8-13-19-12-5-10(15(20)21)7-18-14(12)22-13/h1-5,7,17H,8H2,(H,20,21).
What are the key properties of 2-[(4-cyanoanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid?
2-[(4-cyanoanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 310.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanoanilino)methyl]-[1,3]thiazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 150212570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).