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

C25H27N3O2S — CID 23851429

IUPAC6-[3-(2-methylcyclohexyl)-2-(3-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2C2CCCCC2C)c1
InChIInChI=1S/C25H27N3O2S/c1-16-6-5-8-19(12-16)26-25-28(21-9-4-3-7-17(21)2)22(15-31-25)18-10-11-23-20(13-18)27-24(29)14-30-23/h5-6,8,10-13,15,17,21H,3-4,7,9,14H2,1-2H3,(H,27,29)/b26-25-
InChIKeyCASHXDOCDLYBIS-QPLCGJKRSA-N
MW433.58 g/mol
LogP5.84
Rot. Bonds3

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

6-[3-(2-methylcyclohexyl)-2-(3-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23851429) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is 6-[3-(2-methylcyclohexyl)-2-(3-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-(2-methylcyclohexyl)-2-(3-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID23851429
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name6-[3-(2-methylcyclohexyl)-2-(3-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCc1cccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2C2CCCCC2C)c1
InChIInChI=1S/C25H27N3O2S/c1-16-6-5-8-19(12-16)26-25-28(21-9-4-3-7-17(21)2)22(15-31-25)18-10-11-23-20(13-18)27-24(29)14-30-23/h5-6,8,10-13,15,17,21H,3-4,7,9,14H2,1-2H3,(H,27,29)/b26-25-
InChIKeyCASHXDOCDLYBIS-QPLCGJKRSA-N
XLogP5.84
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-methylcyclohexyl)-2-(3-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-(2-methylcyclohexyl)-2-(3-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23851429) is 6-[3-(2-methylcyclohexyl)-2-(3-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-(2-methylcyclohexyl)-2-(3-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-(2-methylcyclohexyl)-2-(3-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is Cc1cccc(/N=c2\scc(-c3ccc4c(c3)NC(=O)CO4)n2C2CCCCC2C)c1.
What is the InChIKey of 6-[3-(2-methylcyclohexyl)-2-(3-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is CASHXDOCDLYBIS-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-16-6-5-8-19(12-16)26-25-28(21-9-4-3-7-17(21)2)22(15-31-25)18-10-11-23-20(13-18)27-24(29)14-30-23/h5-6,8,10-13,15,17,21H,3-4,7,9,14H2,1-2H3,(H,27,29)/b26-25-.
What are the key properties of 6-[3-(2-methylcyclohexyl)-2-(3-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[3-(2-methylcyclohexyl)-2-(3-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 433.58 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-methylcyclohexyl)-2-(3-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23851429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).