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

C22H19N5O4S — CID 23989812

IUPAC6-[2-(2-methylprop-2-enylimino)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESC=C(C)C/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H19N5O4S/c1-14(2)10-23-22-26(24-11-16-5-3-4-6-18(16)27(29)30)19(13-32-22)15-7-8-20-17(9-15)25-21(28)12-31-20/h3-9,11,13H,1,10,12H2,2H3,(H,25,28)/b23-22-,24-11?
InChIKeyFVXKCCZECODVOG-GFJXLHDOSA-N
MW449.49 g/mol
LogP3.81
Rot. Bonds6

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

6-[2-(2-methylprop-2-enylimino)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 23989812) has the molecular formula C22H19N5O4S and a molecular weight of 449.49 g/mol. Its IUPAC name is 6-[2-(2-methylprop-2-enylimino)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(2-methylprop-2-enylimino)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
PubChem CID23989812
Molecular FormulaC22H19N5O4S
Molecular Weight449.49 g/mol
Exact Mass449.12
IUPAC Name6-[2-(2-methylprop-2-enylimino)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
SMILESC=C(C)C/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1N=Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H19N5O4S/c1-14(2)10-23-22-26(24-11-16-5-3-4-6-18(16)27(29)30)19(13-32-22)15-7-8-20-17(9-15)25-21(28)12-31-20/h3-9,11,13H,1,10,12H2,2H3,(H,25,28)/b23-22-,24-11?
InChIKeyFVXKCCZECODVOG-GFJXLHDOSA-N
XLogP3.81
TPSA111.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[(2-hydroxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135573752
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-[(3-methylcyclohexylidene)amino]-2-(2-methylprop-2-enylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23988421
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-[3-(2-methylpropyl)-2-(2-nitrophenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23908657
6-[2-ethylimino-3-(thiophen-3-ylmethylideneamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23913364
6-[3-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-phenylethylimino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135681242
6-[3-[(5-methylfuran-2-yl)methylideneamino]-2-prop-2-enylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2110128
6-[2-benzylimino-3-[(3-bromophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23910824
6-[3-[(2-ethoxyphenyl)methylideneamino]-2-propan-2-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 23880747
6-[3-(1H-indol-3-ylmethylideneamino)-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135759249

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-methylprop-2-enylimino)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(2-methylprop-2-enylimino)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one (CID 23989812) is 6-[2-(2-methylprop-2-enylimino)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(2-methylprop-2-enylimino)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(2-methylprop-2-enylimino)-3-[(2-nitrophenyl)methylideneamino]-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=Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 6-[2-(2-methylprop-2-enylimino)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is FVXKCCZECODVOG-GFJXLHDOSA-N. The full InChI is InChI=1S/C22H19N5O4S/c1-14(2)10-23-22-26(24-11-16-5-3-4-6-18(16)27(29)30)19(13-32-22)15-7-8-20-17(9-15)25-21(28)12-31-20/h3-9,11,13H,1,10,12H2,2H3,(H,25,28)/b23-22-,24-11?.
What are the key properties of 6-[2-(2-methylprop-2-enylimino)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one?
6-[2-(2-methylprop-2-enylimino)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 449.49 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-methylprop-2-enylimino)-3-[(2-nitrophenyl)methylideneamino]-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 23989812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).