3-methyl-5-[2-[(3-methylphenyl)methylidene]hydrazinyl]-1,2-thiazole-4-carboxylic acid

C13H13N3O2S — CID 152677706

IUPAC3-methyl-5-[2-[(3-methylphenyl)methylidene]hydrazinyl]-1,2-thiazole-4-carboxylic acid
SMILESCc1cccc(C=NNc2snc(C)c2C(=O)O)c1
InChIInChI=1S/C13H13N3O2S/c1-8-4-3-5-10(6-8)7-14-15-12-11(13(17)18)9(2)16-19-12/h3-7,15H,1-2H3,(H,17,18)
InChIKeyZMWFBKGICNUPLZ-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.90
Rot. Bonds4

About 3-methyl-5-[2-[(3-methylphenyl)methylidene]hydrazinyl]-1,2-thiazole-4-carboxylic acid

3-methyl-5-[2-[(3-methylphenyl)methylidene]hydrazinyl]-1,2-thiazole-4-carboxylic acid (PubChem CID 152677706) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 3-methyl-5-[2-[(3-methylphenyl)methylidene]hydrazinyl]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[2-[(3-methylphenyl)methylidene]hydrazinyl]-1,2-thiazole-4-carboxylic acid
PubChem CID152677706
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name3-methyl-5-[2-[(3-methylphenyl)methylidene]hydrazinyl]-1,2-thiazole-4-carboxylic acid
SMILESCc1cccc(C=NNc2snc(C)c2C(=O)O)c1
InChIInChI=1S/C13H13N3O2S/c1-8-4-3-5-10(6-8)7-14-15-12-11(13(17)18)9(2)16-19-12/h3-7,15H,1-2H3,(H,17,18)
InChIKeyZMWFBKGICNUPLZ-UHFFFAOYSA-N
XLogP2.90
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]-1,2-thiazole-4-carboxylic acid
CID 60871082
5-(2-methoxy-5-methylanilino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402049
3-methyl-N-[(Z)-(3-methylphenyl)methylideneamino]benzamide
CID 5394581
2-amino-4-methyl-N-[(3-methylphenyl)methylideneamino]-1,3-thiazole-5-carboxamide
CID 727684
5-[(2,4-dimethylphenyl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60869394
N'-(ethenylideneamino)-N-[(E)-(3-methylphenyl)methylideneamino]hexanediamide
CID 176543341
5-[(3-bromobenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60868992
N-[(3-methylphenyl)methylideneamino]pyridine-4-carboxamide
CID 690990
N-[(E)-(3-methylphenyl)methylideneamino]pyridine-4-carboxamide
CID 6880126
5-[(2-fluoro-5-methylphenyl)sulfonylamino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60870153
5-[(2-methoxy-5-methylbenzoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60869940
(2S)-2-methoxy-N-[(Z)-(3-methylphenyl)methylideneamino]-2-phenylacetamide
CID 5410616

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-[(3-methylphenyl)methylidene]hydrazinyl]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[2-[(3-methylphenyl)methylidene]hydrazinyl]-1,2-thiazole-4-carboxylic acid (CID 152677706) is 3-methyl-5-[2-[(3-methylphenyl)methylidene]hydrazinyl]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[2-[(3-methylphenyl)methylidene]hydrazinyl]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[2-[(3-methylphenyl)methylidene]hydrazinyl]-1,2-thiazole-4-carboxylic acid is Cc1cccc(C=NNc2snc(C)c2C(=O)O)c1.
What is the InChIKey of 3-methyl-5-[2-[(3-methylphenyl)methylidene]hydrazinyl]-1,2-thiazole-4-carboxylic acid?
The InChIKey is ZMWFBKGICNUPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-8-4-3-5-10(6-8)7-14-15-12-11(13(17)18)9(2)16-19-12/h3-7,15H,1-2H3,(H,17,18).
What are the key properties of 3-methyl-5-[2-[(3-methylphenyl)methylidene]hydrazinyl]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[2-[(3-methylphenyl)methylidene]hydrazinyl]-1,2-thiazole-4-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-[(3-methylphenyl)methylidene]hydrazinyl]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 152677706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).