2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide

C18H14N4O3S2 — CID 6866750

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H14N4O3S2/c23-17(12-26-18-20-14-8-2-4-10-16(14)27-18)21-19-11-5-7-13-6-1-3-9-15(13)22(24)25/h1-11H,12H2,(H,21,23)/b7-5+,19-11+
InChIKeyUUMWRNYWBLHSBX-SPJXWURQSA-N
MW398.47 g/mol
LogP4.11
Rot. Bonds7

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide (PubChem CID 6866750) has the molecular formula C18H14N4O3S2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
PubChem CID6866750
Molecular FormulaC18H14N4O3S2
Molecular Weight398.47 g/mol
Exact Mass398.05
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide
SMILESO=C(CSc1nc2ccccc2s1)N/N=C/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H14N4O3S2/c23-17(12-26-18-20-14-8-2-4-10-16(14)27-18)21-19-11-5-7-13-6-1-3-9-15(13)22(24)25/h1-11H,12H2,(H,21,23)/b7-5+,19-11+
InChIKeyUUMWRNYWBLHSBX-SPJXWURQSA-N
XLogP4.11
TPSA97.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
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

Acetic acid, (2-benzothiazolylthio)-, (phenylmethylene)hydrazide
CID 5334879
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide
CID 5400067
2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(1E)-1-(pyridin-3-yl)ethylidene]acetohydrazide
CID 9615762
2-[(2-Nitrophenyl)methylsulfanyl]-1,3-benzothiazole
CID 497468
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
CID 1336369
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-1-(4-methyl-3-nitrophenyl)ethylideneamino]acetamide
CID 9792044
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 2949899
Acetic acid, (2-benzothiazolylthio)-, ((3-nitrophenyl)methylene)hydrazide
CID 6866250
Acetic acid, (2-benzothiazolylthio)-, (3-phenyl-2-propenylidene)hydrazide
CID 6871206
Acetic acid, (2-benzothiazolylthio)-, ((4-(diethylamino)phenyl)methylene)hydrazide
CID 6871208
Acetic acid, (2-benzothiazolylthio)-, ((2,3-dihydro-2-oxo-1H-indol-3-yl)methylene)hydrazide
CID 9570915
2-(1,3-benzothiazol-2-ylsulfanyl)-N'-[(E)-(2-fluorophenyl)methylidene]acetohydrazide
CID 6870696

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide (CID 6866750) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide is O=C(CSc1nc2ccccc2s1)N/N=C/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide?
The InChIKey is UUMWRNYWBLHSBX-SPJXWURQSA-N. The full InChI is InChI=1S/C18H14N4O3S2/c23-17(12-26-18-20-14-8-2-4-10-16(14)27-18)21-19-11-5-7-13-6-1-3-9-15(13)22(24)25/h1-11H,12H2,(H,21,23)/b7-5+,19-11+.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide has a molecular weight of 398.47 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]acetamide is sourced from PubChem (CID 6866750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).