6-[3-[(3-methylcyclohexylidene)amino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C24H24N4O2S — CID 23991946

IUPAC6-[3-[(3-methylcyclohexylidene)amino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCC1CCCC(=Nn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2ccccc2)C1
InChIInChI=1S/C24H24N4O2S/c1-16-6-5-9-19(12-16)27-28-21(15-31-24(28)25-18-7-3-2-4-8-18)17-10-11-22-20(13-17)26-23(29)14-30-22/h2-4,7-8,10-11,13,15-16H,5-6,9,12,14H2,1H3,(H,26,29)/b25-24-,27-19?
InChIKeyJQBUZKXVNVHVEZ-YZTHCIBBSA-N
MW432.55 g/mol
LogP5.19
Rot. Bonds3

About 6-[3-[(3-methylcyclohexylidene)amino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-[(3-methylcyclohexylidene)amino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23991946) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is 6-[3-[(3-methylcyclohexylidene)amino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[(3-methylcyclohexylidene)amino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID23991946
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name6-[3-[(3-methylcyclohexylidene)amino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCC1CCCC(=Nn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2ccccc2)C1
InChIInChI=1S/C24H24N4O2S/c1-16-6-5-9-19(12-16)27-28-21(15-31-24(28)25-18-7-3-2-4-8-18)17-10-11-22-20(13-17)26-23(29)14-30-22/h2-4,7-8,10-11,13,15-16H,5-6,9,12,14H2,1H3,(H,26,29)/b25-24-,27-19?
InChIKeyJQBUZKXVNVHVEZ-YZTHCIBBSA-N
XLogP5.19
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[(3-methylcyclohexylidene)amino]-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23936636
6-[3-[(3-methylcyclohexylidene)amino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23988421
6-[3-(cyclopentylideneamino)-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23966223
6-[3-(cyclopentylideneamino)-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2998954
6-[3-[1-(2-bromophenyl)ethylideneamino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23791505
6-[2-(4-methoxyphenyl)imino-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23766531
6-[3-(2-methylcyclohexyl)-2-(3-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23851429
6-[3-cyclopentyl-2-(3-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23940913
6-[2-(3,4-dimethylphenyl)imino-3-(pentan-3-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23789928
6-[2-(4-methylphenyl)imino-3-(3-phenylpropyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23989451
6-[2-(4-fluorophenyl)imino-3-[(5-methylfuran-2-yl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23732790
6-[3-cyclopropyl-2-(2-fluorophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23732729

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(3-methylcyclohexylidene)amino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[(3-methylcyclohexylidene)amino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23991946) is 6-[3-[(3-methylcyclohexylidene)amino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[(3-methylcyclohexylidene)amino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[(3-methylcyclohexylidene)amino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CC1CCCC(=Nn2c(-c3ccc4c(c3)NC(=O)CO4)cs/c2=N\c2ccccc2)C1.
What is the InChIKey of 6-[3-[(3-methylcyclohexylidene)amino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is JQBUZKXVNVHVEZ-YZTHCIBBSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-16-6-5-9-19(12-16)27-28-21(15-31-24(28)25-18-7-3-2-4-8-18)17-10-11-22-20(13-17)26-23(29)14-30-22/h2-4,7-8,10-11,13,15-16H,5-6,9,12,14H2,1H3,(H,26,29)/b25-24-,27-19?.
What are the key properties of 6-[3-[(3-methylcyclohexylidene)amino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[3-[(3-methylcyclohexylidene)amino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 432.55 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(3-methylcyclohexylidene)amino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23991946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).