6-[2-ethylimino-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

C27H23N5O2S2 — CID 23931899

IUPAC6-[2-ethylimino-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C(C)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C27H23N5O2S2/c1-3-28-27-32(22(15-35-27)18-8-10-23-20(13-18)30-26(33)14-34-23)31-16(2)17-9-11-25-21(12-17)29-19-6-4-5-7-24(19)36-25/h4-13,15,29H,3,14H2,1-2H3,(H,30,33)/b28-27-,31-16?
InChIKeyGGVGGLLPABRJQJ-KIGYZEIESA-N
MW513.65 g/mol
LogP5.95
Rot. Bonds4

About 6-[2-ethylimino-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one

6-[2-ethylimino-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23931899) has the molecular formula C27H23N5O2S2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 6-[2-ethylimino-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-ethylimino-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID23931899
Molecular FormulaC27H23N5O2S2
Molecular Weight513.65 g/mol
Exact Mass513.13
IUPAC Name6-[2-ethylimino-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESCC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C(C)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C27H23N5O2S2/c1-3-28-27-32(22(15-35-27)18-8-10-23-20(13-18)30-26(33)14-34-23)31-16(2)17-9-11-25-21(12-17)29-19-6-4-5-7-24(19)36-25/h4-13,15,29H,3,14H2,1-2H3,(H,30,33)/b28-27-,31-16?
InChIKeyGGVGGLLPABRJQJ-KIGYZEIESA-N
XLogP5.95
TPSA80.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.65
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[2-ethylimino-3-[1-(4-hydroxyphenyl)propylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135856215
6-[3-[1-(3-fluorophenyl)ethylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23818892
6-[2-benzylimino-3-[1-(2-hydroxyphenyl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135692934
6-[3-(cyclopentylideneamino)-2-ethylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2998954
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
3-[1-(1,3-benzodioxol-5-yl)ethylideneamino]-N-ethyl-4-phenyl-1,3-thiazol-2-imine
CID 23733273
6-[3-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(2-methoxyphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 6030525
6-[2-(3,4-dichlorophenyl)imino-3-(1-pyridin-3-ylethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23965788
6-[3-[1-(2-bromophenyl)ethylideneamino]-2-phenylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23791505
6-[2-ethylimino-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23913364
6-[3-[1-(4-fluorophenyl)propylideneamino]-2-methylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23820906
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

Frequently Asked Questions

What is the IUPAC name of 6-[2-ethylimino-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-ethylimino-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23931899) is 6-[2-ethylimino-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-ethylimino-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-ethylimino-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=C(C)c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of 6-[2-ethylimino-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is GGVGGLLPABRJQJ-KIGYZEIESA-N. The full InChI is InChI=1S/C27H23N5O2S2/c1-3-28-27-32(22(15-35-27)18-8-10-23-20(13-18)30-26(33)14-34-23)31-16(2)17-9-11-25-21(12-17)29-19-6-4-5-7-24(19)36-25/h4-13,15,29H,3,14H2,1-2H3,(H,30,33)/b28-27-,31-16?.
What are the key properties of 6-[2-ethylimino-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-ethylimino-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 513.65 g/mol, XLogP of 5.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-ethylimino-3-[1-(10H-phenothiazin-2-yl)ethylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23931899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).