N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzamide

C20H14N4O3S2 — CID 44944353

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
SMILESCc1ccc2nc(N(/N=C/c3cccs3)C(=O)c3cccc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C20H14N4O3S2/c1-13-7-8-17-18(10-13)29-20(22-17)23(21-12-16-6-3-9-28-16)19(25)14-4-2-5-15(11-14)24(26)27/h2-12H,1H3/b21-12+
InChIKeyUHKYVLUMCHEEBD-CIAFOILYSA-N
MW422.49 g/mol
LogP5.26
Rot. Bonds5

About N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzamide

N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (PubChem CID 44944353) has the molecular formula C20H14N4O3S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
PubChem CID44944353
Molecular FormulaC20H14N4O3S2
Molecular Weight422.49 g/mol
Exact Mass422.05
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
SMILESCc1ccc2nc(N(/N=C/c3cccs3)C(=O)c3cccc([N+](=O)[O-])c3)sc2c1
InChIInChI=1S/C20H14N4O3S2/c1-13-7-8-17-18(10-13)29-20(22-17)23(21-12-16-6-3-9-28-16)19(25)14-4-2-5-15(11-14)24(26)27/h2-12H,1H3/b21-12+
InChIKeyUHKYVLUMCHEEBD-CIAFOILYSA-N
XLogP5.26
TPSA88.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.26
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-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44944188
N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 44944399
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzamide
CID 44941997
(E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-yl-N-[(Z)-thiophen-2-ylmethylideneamino]prop-2-enamide
CID 8609233
N-(6-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44944413
3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944539
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)-4-pyrrolidin-1-ylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 16829547
N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7543583
3-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44941908
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44946037
3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944566

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (CID 44944353) is N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is Cc1ccc2nc(N(/N=C/c3cccs3)C(=O)c3cccc([N+](=O)[O-])c3)sc2c1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?
The InChIKey is UHKYVLUMCHEEBD-CIAFOILYSA-N. The full InChI is InChI=1S/C20H14N4O3S2/c1-13-7-8-17-18(10-13)29-20(22-17)23(21-12-16-6-3-9-28-16)19(25)14-4-2-5-15(11-14)24(26)27/h2-12H,1H3/b21-12+.
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzamide has a molecular weight of 422.49 g/mol, XLogP of 5.26, 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)-3-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 44944353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).