4-methyl-N-[3-(4-nitrobenzoyl)-[1,3]thiazolo[3,4-a]quinolin-1-ylidene]benzamide

C26H17N3O4S — CID 139237492

IUPAC4-methyl-N-[3-(4-nitrobenzoyl)-[1,3]thiazolo[3,4-a]quinolin-1-ylidene]benzamide
SMILESCc1ccc(C(=O)/N=c2\sc(C(=O)c3ccc([N+](=O)[O-])cc3)c3ccc4ccccc4n23)cc1
InChIInChI=1S/C26H17N3O4S/c1-16-6-8-19(9-7-16)25(31)27-26-28-21-5-3-2-4-17(21)12-15-22(28)24(34-26)23(30)18-10-13-20(14-11-18)29(32)33/h2-15H,1H3/b27-26-
InChIKeyKWONXMGUPVRSJB-RQZHXJHFSA-N
MW467.51 g/mol
LogP5.34
Rot. Bonds4

About 4-methyl-N-[3-(4-nitrobenzoyl)-[1,3]thiazolo[3,4-a]quinolin-1-ylidene]benzamide

4-methyl-N-[3-(4-nitrobenzoyl)-[1,3]thiazolo[3,4-a]quinolin-1-ylidene]benzamide (PubChem CID 139237492) has the molecular formula C26H17N3O4S and a molecular weight of 467.51 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-nitrobenzoyl)-[1,3]thiazolo[3,4-a]quinolin-1-ylidene]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-nitrobenzoyl)-[1,3]thiazolo[3,4-a]quinolin-1-ylidene]benzamide
PubChem CID139237492
Molecular FormulaC26H17N3O4S
Molecular Weight467.51 g/mol
Exact Mass467.09
IUPAC Name4-methyl-N-[3-(4-nitrobenzoyl)-[1,3]thiazolo[3,4-a]quinolin-1-ylidene]benzamide
SMILESCc1ccc(C(=O)/N=c2\sc(C(=O)c3ccc([N+](=O)[O-])cc3)c3ccc4ccccc4n23)cc1
InChIInChI=1S/C26H17N3O4S/c1-16-6-8-19(9-7-16)25(31)27-26-28-21-5-3-2-4-17(21)12-15-22(28)24(34-26)23(30)18-10-13-20(14-11-18)29(32)33/h2-15H,1H3/b27-26-
InChIKeyKWONXMGUPVRSJB-RQZHXJHFSA-N
XLogP5.34
TPSA94.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.51
LogP ≤ 55.34
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

N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 8696411
1-(4-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carbonitrile
CID 10337357
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 5159986
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
ethyl 2-[2-(4-nitrobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5218652
4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4652558
N-[1-(4-bromobenzoyl)-[1,3]thiazolo[4,3-a]isoquinolin-3-ylidene]-4-methylbenzamide
CID 139237489
4-methyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2330376
methyl 3-methyl-2-(4-nitrobenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 2104955
2-(4-methylbenzoyl)-3-(4-nitrobenzoyl)naphthalene-1,4-dione
CID 18785316
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125933
4-methoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850634

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-nitrobenzoyl)-[1,3]thiazolo[3,4-a]quinolin-1-ylidene]benzamide?
The IUPAC name of 4-methyl-N-[3-(4-nitrobenzoyl)-[1,3]thiazolo[3,4-a]quinolin-1-ylidene]benzamide (CID 139237492) is 4-methyl-N-[3-(4-nitrobenzoyl)-[1,3]thiazolo[3,4-a]quinolin-1-ylidene]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-nitrobenzoyl)-[1,3]thiazolo[3,4-a]quinolin-1-ylidene]benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-nitrobenzoyl)-[1,3]thiazolo[3,4-a]quinolin-1-ylidene]benzamide is Cc1ccc(C(=O)/N=c2\sc(C(=O)c3ccc([N+](=O)[O-])cc3)c3ccc4ccccc4n23)cc1.
What is the InChIKey of 4-methyl-N-[3-(4-nitrobenzoyl)-[1,3]thiazolo[3,4-a]quinolin-1-ylidene]benzamide?
The InChIKey is KWONXMGUPVRSJB-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H17N3O4S/c1-16-6-8-19(9-7-16)25(31)27-26-28-21-5-3-2-4-17(21)12-15-22(28)24(34-26)23(30)18-10-13-20(14-11-18)29(32)33/h2-15H,1H3/b27-26-.
What are the key properties of 4-methyl-N-[3-(4-nitrobenzoyl)-[1,3]thiazolo[3,4-a]quinolin-1-ylidene]benzamide?
4-methyl-N-[3-(4-nitrobenzoyl)-[1,3]thiazolo[3,4-a]quinolin-1-ylidene]benzamide has a molecular weight of 467.51 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-nitrobenzoyl)-[1,3]thiazolo[3,4-a]quinolin-1-ylidene]benzamide is sourced from PubChem (CID 139237492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).