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

C17H15N5O3S — CID 9031064

IUPAC2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide
SMILESCc1ccc(/C=N\NC(=O)CNc2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N5O3S/c1-11-6-7-12(8-14(11)22(24)25)9-19-21-16(23)10-18-17-20-13-4-2-3-5-15(13)26-17/h2-9H,10H2,1H3,(H,18,20)(H,21,23)/b19-9-
InChIKeyAENHCBOAHZRXEM-OCKHKDLRSA-N
MW369.41 g/mol
LogP3.08
Rot. Bonds6

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

2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide (PubChem CID 9031064) has the molecular formula C17H15N5O3S and a molecular weight of 369.41 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide
PubChem CID9031064
Molecular FormulaC17H15N5O3S
Molecular Weight369.41 g/mol
Exact Mass369.09
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide
SMILESCc1ccc(/C=N\NC(=O)CNc2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H15N5O3S/c1-11-6-7-12(8-14(11)22(24)25)9-19-21-16(23)10-18-17-20-13-4-2-3-5-15(13)26-17/h2-9H,10H2,1H3,(H,18,20)(H,21,23)/b19-9-
InChIKeyAENHCBOAHZRXEM-OCKHKDLRSA-N
XLogP3.08
TPSA109.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
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-ylsulfanyl)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide
CID 9358696
2-(1,3-benzothiazol-2-ylamino)-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 135771298
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-[4-(difluoromethoxy)phenyl]methylideneamino]acetamide
CID 9030622
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9029664
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(2,4-dichlorophenyl)methylideneamino]acetamide
CID 9030524
2-[4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-nitrophenyl]sulfanylethanol
CID 3502572
N-[[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-2-phenoxyacetamide
CID 3430355
N'-[(4-methyl-3-nitrophenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 4033368
N-(2-chlorophenyl)-N'-[(4-methyl-3-nitrophenyl)methylideneamino]butanediamide
CID 4679765
2-anilino-N-[(4-chloro-3-nitrophenyl)methylideneamino]acetamide
CID 679045
N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]-2-quinolin-8-ylsulfanylacetamide
CID 5435758
2-(3,4-dimethylanilino)-N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]acetamide
CID 126197184

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide (CID 9031064) is 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide is Cc1ccc(/C=N\NC(=O)CNc2nc3ccccc3s2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is AENHCBOAHZRXEM-OCKHKDLRSA-N. The full InChI is InChI=1S/C17H15N5O3S/c1-11-6-7-12(8-14(11)22(24)25)9-19-21-16(23)10-18-17-20-13-4-2-3-5-15(13)26-17/h2-9H,10H2,1H3,(H,18,20)(H,21,23)/b19-9-.
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 369.41 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 9031064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).