N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrothiophene-2-carboxamide

C21H16N4O3S2 — CID 44944458

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrothiophene-2-carboxamide
SMILESCc1ccc(/C=N/N(C(=O)c2ccc([N+](=O)[O-])s2)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C21H16N4O3S2/c1-13-3-6-15(7-4-13)12-22-24(20(26)17-9-10-19(29-17)25(27)28)21-23-16-8-5-14(2)11-18(16)30-21/h3-12H,1-2H3/b22-12+
InChIKeyDJYGGYDHOHBRIZ-WSDLNYQXSA-N
MW436.52 g/mol
LogP5.56
Rot. Bonds5

About N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrothiophene-2-carboxamide

N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrothiophene-2-carboxamide (PubChem CID 44944458) has the molecular formula C21H16N4O3S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrothiophene-2-carboxamide
PubChem CID44944458
Molecular FormulaC21H16N4O3S2
Molecular Weight436.52 g/mol
Exact Mass436.07
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrothiophene-2-carboxamide
SMILESCc1ccc(/C=N/N(C(=O)c2ccc([N+](=O)[O-])s2)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C21H16N4O3S2/c1-13-3-6-15(7-4-13)12-22-24(20(26)17-9-10-19(29-17)25(27)28)21-23-16-8-5-14(2)11-18(16)30-21/h3-12H,1-2H3/b22-12+
InChIKeyDJYGGYDHOHBRIZ-WSDLNYQXSA-N
XLogP5.56
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 44943920
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 44942805
N-(6-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944532
N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrofuran-2-carboxamide
CID 44944462
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 44942903
3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944566
4-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44944825
3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944539
4-(dimethylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44944887
N-[(E)-(4-fluorophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitrofuran-2-carboxamide
CID 44944654
3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 44944443
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzamide
CID 44941997

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrothiophene-2-carboxamide (CID 44944458) is N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrothiophene-2-carboxamide is Cc1ccc(/C=N/N(C(=O)c2ccc([N+](=O)[O-])s2)c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrothiophene-2-carboxamide?
The InChIKey is DJYGGYDHOHBRIZ-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H16N4O3S2/c1-13-3-6-15(7-4-13)12-22-24(20(26)17-9-10-19(29-17)25(27)28)21-23-16-8-5-14(2)11-18(16)30-21/h3-12H,1-2H3/b22-12+.
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrothiophene-2-carboxamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrothiophene-2-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 44944458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).