3-benzylsulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)propanamide

C18H17N3O5S2 — CID 42523810

IUPAC3-benzylsulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)propanamide
SMILESCn1/c(=N/C(=O)CCS(=O)(=O)Cc2ccccc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H17N3O5S2/c1-20-15-8-7-14(21(23)24)11-16(15)27-18(20)19-17(22)9-10-28(25,26)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3/b19-18-
InChIKeyXVEHIKJPTGFPKD-HNENSFHCSA-N
MW419.48 g/mol
LogP2.58
Rot. Bonds6

About 3-benzylsulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)propanamide

3-benzylsulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)propanamide (PubChem CID 42523810) has the molecular formula C18H17N3O5S2 and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-benzylsulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)propanamide.

Molecular Properties

Compound Name3-benzylsulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)propanamide
PubChem CID42523810
Molecular FormulaC18H17N3O5S2
Molecular Weight419.48 g/mol
Exact Mass419.06
IUPAC Name3-benzylsulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)propanamide
SMILESCn1/c(=N/C(=O)CCS(=O)(=O)Cc2ccccc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C18H17N3O5S2/c1-20-15-8-7-14(21(23)24)11-16(15)27-18(20)19-17(22)9-10-28(25,26)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3/b19-18-
InChIKeyXVEHIKJPTGFPKD-HNENSFHCSA-N
XLogP2.58
TPSA111.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 52.58
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

N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
CID 25405963
4-benzylsulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)butanamide
CID 42558301
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide
CID 42525188
2-(4-fluorophenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 42524726
N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfanylpropanamide
CID 40694815
3-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42523855
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-phenylsulfanylbutanamide
CID 16850754
N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenylbutanamide
CID 43945162
3-(benzenesulfonyl)-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7519470
N-(6-nitro-3-propyl-1,3-benzothiazol-2-ylidene)butanamide
CID 7540750
2-(3,4-dimethoxyphenyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 16912752
2-[2-[(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonyl-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 3268216

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)propanamide?
The IUPAC name of 3-benzylsulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)propanamide (CID 42523810) is 3-benzylsulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)propanamide.
What is the SMILES notation for 3-benzylsulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)propanamide?
The canonical SMILES for 3-benzylsulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)propanamide is Cn1/c(=N/C(=O)CCS(=O)(=O)Cc2ccccc2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-benzylsulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)propanamide?
The InChIKey is XVEHIKJPTGFPKD-HNENSFHCSA-N. The full InChI is InChI=1S/C18H17N3O5S2/c1-20-15-8-7-14(21(23)24)11-16(15)27-18(20)19-17(22)9-10-28(25,26)12-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3/b19-18-.
What are the key properties of 3-benzylsulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)propanamide?
3-benzylsulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)propanamide has a molecular weight of 419.48 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)propanamide is sourced from PubChem (CID 42523810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).