N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide

C17H15N3O5S2 — CID 42525188

IUPACN-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide
SMILESCn1/c(=N/C(=O)Cc2ccc(S(C)(=O)=O)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H15N3O5S2/c1-19-14-8-5-12(20(22)23)10-15(14)26-17(19)18-16(21)9-11-3-6-13(7-4-11)27(2,24)25/h3-8,10H,9H2,1-2H3/b18-17-
InChIKeyFAUWCZXKSLTAAV-ZCXUNETKSA-N
MW405.46 g/mol
LogP2.22
Rot. Bonds4

About N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide

N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 42525188) has the molecular formula C17H15N3O5S2 and a molecular weight of 405.46 g/mol. Its IUPAC name is N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide
PubChem CID42525188
Molecular FormulaC17H15N3O5S2
Molecular Weight405.46 g/mol
Exact Mass405.05
IUPAC NameN-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide
SMILESCn1/c(=N/C(=O)Cc2ccc(S(C)(=O)=O)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C17H15N3O5S2/c1-19-14-8-5-12(20(22)23)10-15(14)26-17(19)18-16(21)9-11-3-6-13(7-4-11)27(2,24)25/h3-8,10H,9H2,1-2H3/b18-17-
InChIKeyFAUWCZXKSLTAAV-ZCXUNETKSA-N
XLogP2.22
TPSA111.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 42524726
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-(4-methylsulfonylphenyl)acetamide
CID 42522910
2-(4-methylsulfonylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41126809
2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 16912752
3-benzylsulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)propanamide
CID 42523810
2-(4-methylphenyl)-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43944856
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
CID 40694815
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-(4-nitrophenyl)acetamide
CID 43937668
2-(4-nitrophenyl)-N-(3-prop-2-ynyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)acetamide
CID 43983483
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylacetamide
CID 40694545
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
CID 25405963
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2057537

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide (CID 42525188) is N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide is Cn1/c(=N/C(=O)Cc2ccc(S(C)(=O)=O)cc2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is FAUWCZXKSLTAAV-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H15N3O5S2/c1-19-14-8-5-12(20(22)23)10-15(14)26-17(19)18-16(21)9-11-3-6-13(7-4-11)27(2,24)25/h3-8,10H,9H2,1-2H3/b18-17-.
What are the key properties of N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide?
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 405.46 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 42525188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).