2-(2-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;N-[(2-methylphenyl)methyl]thiohydroxylamine

C20H23N3O3S2 — CID 87748302

IUPAC2-(2-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;N-[(2-methylphenyl)methyl]thiohydroxylamine
SMILESCOc1ccccc1Nc1nc(C)c(C(=O)O)s1.Cc1ccccc1CNS
InChIInChI=1S/C12H12N2O3S.C8H11NS/c1-7-10(11(15)16)18-12(13-7)14-8-5-3-4-6-9(8)17-2;1-7-4-2-3-5-8(7)6-9-10/h3-6H,1-2H3,(H,13,14)(H,15,16);2-5,9-10H,6H2,1H3
InChIKeyFXHNTEBBNDXRQN-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.83
Rot. Bonds6

About 2-(2-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;N-[(2-methylphenyl)methyl]thiohydroxylamine

2-(2-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;N-[(2-methylphenyl)methyl]thiohydroxylamine (PubChem CID 87748302) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 2-(2-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;N-[(2-methylphenyl)methyl]thiohydroxylamine.

Molecular Properties

Compound Name2-(2-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;N-[(2-methylphenyl)methyl]thiohydroxylamine
PubChem CID87748302
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name2-(2-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;N-[(2-methylphenyl)methyl]thiohydroxylamine
SMILESCOc1ccccc1Nc1nc(C)c(C(=O)O)s1.Cc1ccccc1CNS
InChIInChI=1S/C12H12N2O3S.C8H11NS/c1-7-10(11(15)16)18-12(13-7)14-8-5-3-4-6-9(8)17-2;1-7-4-2-3-5-8(7)6-9-10/h3-6H,1-2H3,(H,13,14)(H,15,16);2-5,9-10H,6H2,1H3
InChIKeyFXHNTEBBNDXRQN-UHFFFAOYSA-N
XLogP4.83
TPSA83.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyanilino)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82065234
2-[(2,3-dimethoxyphenyl)methylamino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9149231
2-(2-methoxyanilino)-4-methyl-N-[(1S)-1-phenylpropyl]-1,3-thiazole-5-carboxamide
CID 11989886
N-[(4-bromophenyl)methyl]-2-(2-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxamide
CID 11989668
2-(2-methoxyanilino)-4-methyl-N-(thiophen-3-ylmethyl)-1,3-thiazole-5-carboxamide
CID 11989670
2-(benzylamino)-N-(2-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 53152845
2-[2-(difluoromethylsulfanyl)anilino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 80569590
[(2S)-2,4-dibenzylpiperazin-1-yl]-[2-(2-methoxyanilino)-4-methyl-1,3-thiazol-5-yl]methanone
CID 11989770
2-(2-methoxyanilino)-4-methyl-N-[[4-(thiadiazol-4-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 59729242
methyl 2-(2-chloroanilino)-4-methyl-1,3-thiazole-5-carboxylate
CID 78916398
N-[(2,6-difluorophenyl)methyl]-2-[(2-methoxyphenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897958
2-(2,5-dimethylanilino)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 1132750

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;N-[(2-methylphenyl)methyl]thiohydroxylamine?
The IUPAC name of 2-(2-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;N-[(2-methylphenyl)methyl]thiohydroxylamine (CID 87748302) is 2-(2-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;N-[(2-methylphenyl)methyl]thiohydroxylamine.
What is the SMILES notation for 2-(2-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;N-[(2-methylphenyl)methyl]thiohydroxylamine?
The canonical SMILES for 2-(2-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;N-[(2-methylphenyl)methyl]thiohydroxylamine is COc1ccccc1Nc1nc(C)c(C(=O)O)s1.Cc1ccccc1CNS.
What is the InChIKey of 2-(2-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;N-[(2-methylphenyl)methyl]thiohydroxylamine?
The InChIKey is FXHNTEBBNDXRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S.C8H11NS/c1-7-10(11(15)16)18-12(13-7)14-8-5-3-4-6-9(8)17-2;1-7-4-2-3-5-8(7)6-9-10/h3-6H,1-2H3,(H,13,14)(H,15,16);2-5,9-10H,6H2,1H3.
What are the key properties of 2-(2-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;N-[(2-methylphenyl)methyl]thiohydroxylamine?
2-(2-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;N-[(2-methylphenyl)methyl]thiohydroxylamine has a molecular weight of 417.56 g/mol, XLogP of 4.83, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyanilino)-4-methyl-1,3-thiazole-5-carboxylic acid;N-[(2-methylphenyl)methyl]thiohydroxylamine is sourced from PubChem (CID 87748302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).