6-[2-(2-methylphenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C21H21N3O2S — CID 23907076

IUPAC6-[2-(2-methylphenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCCCn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccccc1C
InChIInChI=1S/C21H21N3O2S/c1-3-10-24-18(13-27-21(24)23-16-7-5-4-6-14(16)2)15-8-9-19-17(11-15)22-20(25)12-26-19/h4-9,11,13H,3,10,12H2,1-2H3,(H,22,25)/b23-21-
InChIKeyLRJCVRUVQIMQAQ-LNVKXUELSA-N
MW379.49 g/mol
LogP4.50
Rot. Bonds4

About 6-[2-(2-methylphenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-(2-methylphenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23907076) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 6-[2-(2-methylphenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(2-methylphenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID23907076
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC Name6-[2-(2-methylphenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCCCn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccccc1C
InChIInChI=1S/C21H21N3O2S/c1-3-10-24-18(13-27-21(24)23-16-7-5-4-6-14(16)2)15-8-9-19-17(11-15)22-20(25)12-26-19/h4-9,11,13H,3,10,12H2,1-2H3,(H,22,25)/b23-21-
InChIKeyLRJCVRUVQIMQAQ-LNVKXUELSA-N
XLogP4.50
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

Analyze 6-[2-(2-methylphenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-(4-fluorophenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23959439
6-[3-(cyclopentylideneamino)-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23966223
6-[3-butyl-2-(4-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23966477
6-[2-(4-methylphenyl)imino-3-(3-phenylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23989451
6-[3-(2-methylpropyl)-2-(2-nitrophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23908657
6-[3-[(3-methylcyclohexylidene)amino]-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23936636
6-[3-(1H-indol-3-ylmethylideneamino)-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135759249
6-[2-(2-methoxyphenyl)imino-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2645606
6-[3-butan-2-yl-2-(2,4-dimethylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23848113
6-[3-cyclopropyl-2-(2-ethoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23797776
6-[2-(2,4-dimethylphenyl)imino-3-(3-methylbutylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23793452
6-[2-(3,4-dimethylphenyl)imino-3-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23828577

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-methylphenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(2-methylphenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23907076) is 6-[2-(2-methylphenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(2-methylphenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(2-methylphenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CCCn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\c1ccccc1C.
What is the InChIKey of 6-[2-(2-methylphenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is LRJCVRUVQIMQAQ-LNVKXUELSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-3-10-24-18(13-27-21(24)23-16-7-5-4-6-14(16)2)15-8-9-19-17(11-15)22-20(25)12-26-19/h4-9,11,13H,3,10,12H2,1-2H3,(H,22,25)/b23-21-.
What are the key properties of 6-[2-(2-methylphenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(2-methylphenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 379.49 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methylphenyl)imino-3-propyl-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23907076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).