6-[2-cyclohexylimino-3-(5-methylhexan-2-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C24H32N4O2S — CID 23939679

IUPAC6-[2-cyclohexylimino-3-(5-methylhexan-2-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCC(CCC(C)C)=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\C1CCCCC1
InChIInChI=1S/C24H32N4O2S/c1-16(2)9-10-17(3)27-28-21(15-31-24(28)25-19-7-5-4-6-8-19)18-11-12-22-20(13-18)26-23(29)14-30-22/h11-13,15-16,19H,4-10,14H2,1-3H3,(H,26,29)/b25-24-,27-17?
InChIKeyIPBXJVHVVITITB-NESLSHSMSA-N
MW440.61 g/mol
LogP5.44
Rot. Bonds6

About 6-[2-cyclohexylimino-3-(5-methylhexan-2-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-cyclohexylimino-3-(5-methylhexan-2-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23939679) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is 6-[2-cyclohexylimino-3-(5-methylhexan-2-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-cyclohexylimino-3-(5-methylhexan-2-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID23939679
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Name6-[2-cyclohexylimino-3-(5-methylhexan-2-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCC(CCC(C)C)=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\C1CCCCC1
InChIInChI=1S/C24H32N4O2S/c1-16(2)9-10-17(3)27-28-21(15-31-24(28)25-19-7-5-4-6-8-19)18-11-12-22-20(13-18)26-23(29)14-30-22/h11-13,15-16,19H,4-10,14H2,1-3H3,(H,26,29)/b25-24-,27-17?
InChIKeyIPBXJVHVVITITB-NESLSHSMSA-N
XLogP5.44
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.61
LogP ≤ 55.44
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-[2-cyclohexylimino-3-[(2,4-dihydroxyphenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135814651
6-[2-cyclohexylimino-3-(pyridin-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23735324
6-[2-cyclohexylimino-3-[(4-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23847312
6-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23849754
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-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2998954
6-[2-(2,4-dimethylphenyl)imino-3-(3-methylbutylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23793452
6-[3-[1-(4-methoxyphenyl)propan-2-ylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23934414
6-[2-(3,4-dimethylphenyl)imino-3-(pentan-3-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23789928
6-[3-[(2-hydroxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135573752
6-[3-[1-(4-fluorophenyl)propylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23820906
6-[3-[(3-methylcyclohexylidene)amino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23991946

Frequently Asked Questions

What is the IUPAC name of 6-[2-cyclohexylimino-3-(5-methylhexan-2-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-cyclohexylimino-3-(5-methylhexan-2-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23939679) is 6-[2-cyclohexylimino-3-(5-methylhexan-2-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-cyclohexylimino-3-(5-methylhexan-2-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-cyclohexylimino-3-(5-methylhexan-2-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CC(CCC(C)C)=Nn1c(-c2ccc3c(c2)NC(=O)CO3)cs/c1=N\C1CCCCC1.
What is the InChIKey of 6-[2-cyclohexylimino-3-(5-methylhexan-2-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is IPBXJVHVVITITB-NESLSHSMSA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-16(2)9-10-17(3)27-28-21(15-31-24(28)25-19-7-5-4-6-8-19)18-11-12-22-20(13-18)26-23(29)14-30-22/h11-13,15-16,19H,4-10,14H2,1-3H3,(H,26,29)/b25-24-,27-17?.
What are the key properties of 6-[2-cyclohexylimino-3-(5-methylhexan-2-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-cyclohexylimino-3-(5-methylhexan-2-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 440.61 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-cyclohexylimino-3-(5-methylhexan-2-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23939679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).