6-[3-(cyclopentylideneamino)-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C18H20N4O2S — CID 2998954

IUPAC6-[3-(cyclopentylideneamino)-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C1CCCC1
InChIInChI=1S/C18H20N4O2S/c1-2-19-18-22(21-13-5-3-4-6-13)15(11-25-18)12-7-8-16-14(9-12)20-17(23)10-24-16/h7-9,11H,2-6,10H2,1H3,(H,20,23)/b19-18-
InChIKeyXJQCHMWUHJXDOM-HNENSFHCSA-N
MW356.45 g/mol
LogP3.25
Rot. Bonds3

About 6-[3-(cyclopentylideneamino)-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[3-(cyclopentylideneamino)-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 2998954) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 6-[3-(cyclopentylideneamino)-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-(cyclopentylideneamino)-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID2998954
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name6-[3-(cyclopentylideneamino)-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C1CCCC1
InChIInChI=1S/C18H20N4O2S/c1-2-19-18-22(21-13-5-3-4-6-13)15(11-25-18)12-7-8-16-14(9-12)20-17(23)10-24-16/h7-9,11H,2-6,10H2,1H3,(H,20,23)/b19-18-
InChIKeyXJQCHMWUHJXDOM-HNENSFHCSA-N
XLogP3.25
TPSA67.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.25
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-(cyclopentylideneamino)-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23966223
6-[2-ethylimino-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23913364
6-[2-ethylimino-3-[1-(4-hydroxyphenyl)propylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135856215
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-[(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-[2-ethylimino-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23931899
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-[2-ethylimino-3-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23791464
6-[3-[(4-ethylphenyl)methylideneamino]-2-(2-methoxyethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2370050
3-(cyclooctylideneamino)-N-ethyl-4-phenyl-1,3-thiazol-2-imine
CID 23885359
3-(cyclohexylideneamino)-N-ethyl-4-phenyl-1,3-thiazol-2-imine
CID 7974852

Frequently Asked Questions

What is the IUPAC name of 6-[3-(cyclopentylideneamino)-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-(cyclopentylideneamino)-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 2998954) is 6-[3-(cyclopentylideneamino)-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-(cyclopentylideneamino)-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-(cyclopentylideneamino)-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C1CCCC1.
What is the InChIKey of 6-[3-(cyclopentylideneamino)-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is XJQCHMWUHJXDOM-HNENSFHCSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-2-19-18-22(21-13-5-3-4-6-13)15(11-25-18)12-7-8-16-14(9-12)20-17(23)10-24-16/h7-9,11H,2-6,10H2,1H3,(H,20,23)/b19-18-.
What are the key properties of 6-[3-(cyclopentylideneamino)-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[3-(cyclopentylideneamino)-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 356.45 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(cyclopentylideneamino)-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 2998954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).