2-(4-cyano-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

C16H10N2O3S — CID 45381834

IUPAC2-(4-cyano-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cc(C#N)c3ccc(O)cc3c2)sc1C(=O)O
InChIInChI=1S/C16H10N2O3S/c1-8-14(16(20)21)22-15(18-8)10-4-9-6-12(19)2-3-13(9)11(5-10)7-17/h2-6,19H,1H3,(H,20,21)
InChIKeyXVLDSJSGRDUPLP-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.55
Rot. Bonds2

About 2-(4-cyano-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(4-cyano-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 45381834) has the molecular formula C16H10N2O3S and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-(4-cyano-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyano-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID45381834
Molecular FormulaC16H10N2O3S
Molecular Weight310.33 g/mol
Exact Mass310.04
IUPAC Name2-(4-cyano-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2cc(C#N)c3ccc(O)cc3c2)sc1C(=O)O
InChIInChI=1S/C16H10N2O3S/c1-8-14(16(20)21)22-15(18-8)10-4-9-6-12(19)2-3-13(9)11(5-10)7-17/h2-6,19H,1H3,(H,20,21)
InChIKeyXVLDSJSGRDUPLP-UHFFFAOYSA-N
XLogP3.55
TPSA94.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-cyano-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 45381834) is 2-(4-cyano-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-cyano-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-cyano-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2cc(C#N)c3ccc(O)cc3c2)sc1C(=O)O.
What is the InChIKey of 2-(4-cyano-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is XVLDSJSGRDUPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O3S/c1-8-14(16(20)21)22-15(18-8)10-4-9-6-12(19)2-3-13(9)11(5-10)7-17/h2-6,19H,1H3,(H,20,21).
What are the key properties of 2-(4-cyano-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(4-cyano-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 3.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 45381834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).