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

C22H26N4O2S — CID 23988421

IUPAC6-[3-[(3-methylcyclohexylidene)amino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESC=C(C)C/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C1CCCC(C)C1
InChIInChI=1S/C22H26N4O2S/c1-14(2)11-23-22-26(25-17-6-4-5-15(3)9-17)19(13-29-22)16-7-8-20-18(10-16)24-21(27)12-28-20/h7-8,10,13,15H,1,4-6,9,11-12H2,2-3H3,(H,24,27)/b23-22-,25-17?
InChIKeyVKJZKLNVYCARFK-ACQATCRNSA-N
MW410.54 g/mol
LogP4.44
Rot. Bonds4

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

6-[3-[(3-methylcyclohexylidene)amino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23988421) has the molecular formula C22H26N4O2S and a molecular weight of 410.54 g/mol. Its IUPAC name is 6-[3-[(3-methylcyclohexylidene)amino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-[(3-methylcyclohexylidene)amino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID23988421
Molecular FormulaC22H26N4O2S
Molecular Weight410.54 g/mol
Exact Mass410.18
IUPAC Name6-[3-[(3-methylcyclohexylidene)amino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESC=C(C)C/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C1CCCC(C)C1
InChIInChI=1S/C22H26N4O2S/c1-14(2)11-23-22-26(25-17-6-4-5-15(3)9-17)19(13-29-22)16-7-8-20-18(10-16)24-21(27)12-28-20/h7-8,10,13,15H,1,4-6,9,11-12H2,2-3H3,(H,24,27)/b23-22-,25-17?
InChIKeyVKJZKLNVYCARFK-ACQATCRNSA-N
XLogP4.44
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[(3-methylcyclohexylidene)amino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23991946
6-[3-[(3-methylcyclohexylidene)amino]-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23936636
6-[3-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23877252
6-[3-(cyclopentylideneamino)-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2998954
6-[3-[1-(2,4-dihydroxyphenyl)ethylideneamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135551307
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-(2-methylprop-2-enylimino)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23989812
6-[3-(cyclopentylideneamino)-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23966223
6-[2-cyclohexylimino-3-(5-methylhexan-2-ylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23939679
6-[3-[1-(2,4-dimethoxyphenyl)ethenylamino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2383910
3-(cyclohexylideneamino)-N-(2-methylprop-2-enyl)-4-phenyl-1,3-thiazol-2-imine
CID 23849821
3-(cycloheptylideneamino)-N-(2-methylprop-2-enyl)-4-phenyl-1,3-thiazol-2-imine
CID 23798776

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(3-methylcyclohexylidene)amino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-[(3-methylcyclohexylidene)amino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23988421) is 6-[3-[(3-methylcyclohexylidene)amino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-[(3-methylcyclohexylidene)amino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-[(3-methylcyclohexylidene)amino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is C=C(C)C/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C1CCCC(C)C1.
What is the InChIKey of 6-[3-[(3-methylcyclohexylidene)amino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is VKJZKLNVYCARFK-ACQATCRNSA-N. The full InChI is InChI=1S/C22H26N4O2S/c1-14(2)11-23-22-26(25-17-6-4-5-15(3)9-17)19(13-29-22)16-7-8-20-18(10-16)24-21(27)12-28-20/h7-8,10,13,15H,1,4-6,9,11-12H2,2-3H3,(H,24,27)/b23-22-,25-17?.
What are the key properties of 6-[3-[(3-methylcyclohexylidene)amino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[3-[(3-methylcyclohexylidene)amino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 410.54 g/mol, XLogP of 4.44, 4 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-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23988421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).