2-[(2-hydroxynaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid

C16H14N2O3S — CID 9149242

IUPAC2-[(2-hydroxynaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NCc2c(O)ccc3ccccc23)sc1C(=O)O
InChIInChI=1S/C16H14N2O3S/c1-9-14(15(20)21)22-16(18-9)17-8-12-11-5-3-2-4-10(11)6-7-13(12)19/h2-7,19H,8H2,1H3,(H,17,18)(H,20,21)
InChIKeyRQQIVCQEPZUHEV-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.62
Rot. Bonds4

About 2-[(2-hydroxynaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[(2-hydroxynaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 9149242) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-[(2-hydroxynaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-hydroxynaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID9149242
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name2-[(2-hydroxynaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(NCc2c(O)ccc3ccccc23)sc1C(=O)O
InChIInChI=1S/C16H14N2O3S/c1-9-14(15(20)21)22-16(18-9)17-8-12-11-5-3-2-4-10(11)6-7-13(12)19/h2-7,19H,8H2,1H3,(H,17,18)(H,20,21)
InChIKeyRQQIVCQEPZUHEV-UHFFFAOYSA-N
XLogP3.62
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-(2-phenylethylamino)-1,3-thiazole-5-carboxylic acid
CID 4961858
2-[2-[(2-hydroxynaphthalen-1-yl)methylamino]-1,3-thiazol-4-yl]acetic acid
CID 9148727
4-methyl-2-[(4-phenylmethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 9149376
2-[(2,3-dimethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149231
2-[(3-ethyl-2-pyridinyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82745641
4-methyl-2-[(3-methyl-4-pyridinyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 114702177
4-methyl-2-[(2-phenylacetyl)amino]-1,3-thiazole-5-carboxylic acid
CID 28803701
4-methyl-2-[(5-methylpyrazin-2-yl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 80570031
4-methyl-2-[(3,4,5-trimethoxyphenyl)methylamino]-1,3-thiazole-5-carboxylic acid
CID 9149279
2-[2-(2,6-dimethylphenoxy)ethylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9156014
2-[(4-bromothiophen-2-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80570644
1-[(acridin-9-ylamino)methyl]naphthalen-2-ol
CID 52939432

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxynaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2-hydroxynaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 9149242) is 2-[(2-hydroxynaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-hydroxynaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2-hydroxynaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(NCc2c(O)ccc3ccccc23)sc1C(=O)O.
What is the InChIKey of 2-[(2-hydroxynaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is RQQIVCQEPZUHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-9-14(15(20)21)22-16(18-9)17-8-12-11-5-3-2-4-10(11)6-7-13(12)19/h2-7,19H,8H2,1H3,(H,17,18)(H,20,21).
What are the key properties of 2-[(2-hydroxynaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(2-hydroxynaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 314.37 g/mol, XLogP of 3.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxynaphthalen-1-yl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 9149242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).