5-nitro-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide

C19H15N3O3S2 — CID 4079252

IUPAC5-nitro-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
SMILESCc1cc(C)c2s/c(=N\C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)n(C)c2c1
InChIInChI=1S/C19H15N3O3S2/c1-10-6-11(2)17-14(7-10)21(3)19(27-17)20-18(23)16-9-12-8-13(22(24)25)4-5-15(12)26-16/h4-9H,1-3H3/b20-19-
InChIKeyIJSHDKCUMUCQHG-VXPUYCOJSA-N
MW397.48 g/mol
LogP4.72
Rot. Bonds2

About 5-nitro-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide

5-nitro-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide (PubChem CID 4079252) has the molecular formula C19H15N3O3S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 5-nitro-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
PubChem CID4079252
Molecular FormulaC19H15N3O3S2
Molecular Weight397.48 g/mol
Exact Mass397.06
IUPAC Name5-nitro-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
SMILESCc1cc(C)c2s/c(=N\C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)n(C)c2c1
InChIInChI=1S/C19H15N3O3S2/c1-10-6-11(2)17-14(7-10)21(3)19(27-17)20-18(23)16-9-12-8-13(22(24)25)4-5-15(12)26-16/h4-9H,1-3H3/b20-19-
InChIKeyIJSHDKCUMUCQHG-VXPUYCOJSA-N
XLogP4.72
TPSA77.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.72
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-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide
CID 4140373
N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide
CID 43983991
ethyl 2-[4,6-dimethyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204134
5-chloro-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 2159345
2,4-dimethyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885536
ethyl 2-[6-nitro-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4677886
5-nitro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide
CID 4206222
N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125933
N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
CID 30680386
N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
CID 4103295
methyl 2-[4-methyl-2-(5-nitro-1-benzothiophene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204846
[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-1-benzothiophen-2-yl)methanone
CID 41116486

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-nitro-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide (CID 4079252) is 5-nitro-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-nitro-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-nitro-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide is Cc1cc(C)c2s/c(=N\C(=O)c3cc4cc([N+](=O)[O-])ccc4s3)n(C)c2c1.
What is the InChIKey of 5-nitro-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?
The InChIKey is IJSHDKCUMUCQHG-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H15N3O3S2/c1-10-6-11(2)17-14(7-10)21(3)19(27-17)20-18(23)16-9-12-8-13(22(24)25)4-5-15(12)26-16/h4-9H,1-3H3/b20-19-.
What are the key properties of 5-nitro-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide?
5-nitro-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4079252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).