2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide

C17H14N4O3S2 — CID 9358696

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide
SMILESCc1ccc(/C=N\NC(=O)CSc2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O3S2/c1-11-6-7-12(8-14(11)21(23)24)9-18-20-16(22)10-25-17-19-13-4-2-3-5-15(13)26-17/h2-9H,10H2,1H3,(H,20,22)/b18-9-
InChIKeyDHEWAGOEBQPVHT-NVMNQCDNSA-N
MW386.46 g/mol
LogP3.76
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide (PubChem CID 9358696) has the molecular formula C17H14N4O3S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide
PubChem CID9358696
Molecular FormulaC17H14N4O3S2
Molecular Weight386.46 g/mol
Exact Mass386.05
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide
SMILESCc1ccc(/C=N\NC(=O)CSc2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O3S2/c1-11-6-7-12(8-14(11)21(23)24)9-18-20-16(22)10-25-17-19-13-4-2-3-5-15(13)26-17/h2-9H,10H2,1H3,(H,20,22)/b18-9-
InChIKeyDHEWAGOEBQPVHT-NVMNQCDNSA-N
XLogP3.76
TPSA97.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.76
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

2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide
CID 9031064
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-naphthalen-2-ylmethylideneamino]acetamide
CID 5436402
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 1386193
4-[(Z)-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 5435376
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide
CID 8979484
2-[[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 6996693
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-ethoxyphenyl)methylideneamino]acetamide
CID 1388068
N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide
CID 3430355
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]acetamide
CID 135640948
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-2-quinolin-8-ylsulfanylacetamide
CID 5435758
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6877463
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]acetamide
CID 5424329

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide (CID 9358696) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide is Cc1ccc(/C=N\NC(=O)CSc2nc3ccccc3s2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is DHEWAGOEBQPVHT-NVMNQCDNSA-N. The full InChI is InChI=1S/C17H14N4O3S2/c1-11-6-7-12(8-14(11)21(23)24)9-18-20-16(22)10-25-17-19-13-4-2-3-5-15(13)26-17/h2-9H,10H2,1H3,(H,20,22)/b18-9-.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 386.46 g/mol, XLogP of 3.76, 6 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-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 9358696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).