2-methyl-4-[2-(6-nitro-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-phenyl-1,2-oxazol-5-one

C19H14N3O4S+ — CID 100978989

IUPAC2-methyl-4-[2-(6-nitro-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-phenyl-1,2-oxazol-5-one
SMILESCn1oc(=O)c(C=Cc2[nH+]c3ccc([N+](=O)[O-])cc3s2)c1-c1ccccc1
InChIInChI=1S/C19H13N3O4S/c1-21-18(12-5-3-2-4-6-12)14(19(23)26-21)8-10-17-20-15-9-7-13(22(24)25)11-16(15)27-17/h2-11H,1H3/p+1
InChIKeyHFIBNUAPVXVXCQ-UHFFFAOYSA-O
MW380.41 g/mol
LogP3.75
Rot. Bonds4

About 2-methyl-4-[2-(6-nitro-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-phenyl-1,2-oxazol-5-one

2-methyl-4-[2-(6-nitro-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-phenyl-1,2-oxazol-5-one (PubChem CID 100978989) has the molecular formula C19H14N3O4S+ and a molecular weight of 380.41 g/mol. Its IUPAC name is 2-methyl-4-[2-(6-nitro-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name2-methyl-4-[2-(6-nitro-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-phenyl-1,2-oxazol-5-one
PubChem CID100978989
Molecular FormulaC19H14N3O4S+
Molecular Weight380.41 g/mol
Exact Mass380.07
IUPAC Name2-methyl-4-[2-(6-nitro-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-phenyl-1,2-oxazol-5-one
SMILESCn1oc(=O)c(C=Cc2[nH+]c3ccc([N+](=O)[O-])cc3s2)c1-c1ccccc1
InChIInChI=1S/C19H13N3O4S/c1-21-18(12-5-3-2-4-6-12)14(19(23)26-21)8-10-17-20-15-9-7-13(22(24)25)11-16(15)27-17/h2-11H,1H3/p+1
InChIKeyHFIBNUAPVXVXCQ-UHFFFAOYSA-O
XLogP3.75
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyl-4-nitrophenyl)-3,4-diphenyl-1,2-oxazol-5-one
CID 71429390
2-(4-ethyl-5-oxo-3-phenyl-1,2-oxazol-2-yl)-5-nitrobenzaldehyde
CID 11427713
2,4-dimethyl-3-phenyl-1,2-oxazol-5-one
CID 604974
1-methyl-5-(4-nitrophenyl)-2,3-diphenylpyrrole
CID 15163333
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
4-nitro-2-phenyl-1-propan-2-ylbenzene
CID 71283713
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-phenylbenzene
CID 6242844
1-[(1-methylpyrrol-2-yl)methyl]-6-nitro-4-phenylquinazolin-2-one
CID 21327516
(E)-N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 16850834
5-[1-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-phenyl-1,2,4-oxadiazole
CID 56575096
1-methyl-4-(4-nitrophenyl)-2,5-diphenylimidazole
CID 53243899

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[2-(6-nitro-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of 2-methyl-4-[2-(6-nitro-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-phenyl-1,2-oxazol-5-one (CID 100978989) is 2-methyl-4-[2-(6-nitro-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for 2-methyl-4-[2-(6-nitro-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for 2-methyl-4-[2-(6-nitro-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-phenyl-1,2-oxazol-5-one is Cn1oc(=O)c(C=Cc2[nH+]c3ccc([N+](=O)[O-])cc3s2)c1-c1ccccc1.
What is the InChIKey of 2-methyl-4-[2-(6-nitro-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is HFIBNUAPVXVXCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H13N3O4S/c1-21-18(12-5-3-2-4-6-12)14(19(23)26-21)8-10-17-20-15-9-7-13(22(24)25)11-16(15)27-17/h2-11H,1H3/p+1.
What are the key properties of 2-methyl-4-[2-(6-nitro-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-phenyl-1,2-oxazol-5-one?
2-methyl-4-[2-(6-nitro-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 380.41 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[2-(6-nitro-1,3-benzothiazol-3-ium-2-yl)ethenyl]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 100978989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).