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

C16H13N3O5S2 — CID 18573223

IUPAC2-(benzenesulfonyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide
SMILESCn1/c(=N/C(=O)CS(=O)(=O)c2ccccc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H13N3O5S2/c1-18-13-8-7-11(19(21)22)9-14(13)25-16(18)17-15(20)10-26(23,24)12-5-3-2-4-6-12/h2-9H,10H2,1H3/b17-16-
InChIKeyQXOKBMIELNDYCO-MSUUIHNZSA-N
MW391.43 g/mol
LogP2.05
Rot. Bonds4

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

2-(benzenesulfonyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide (PubChem CID 18573223) has the molecular formula C16H13N3O5S2 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide
PubChem CID18573223
Molecular FormulaC16H13N3O5S2
Molecular Weight391.43 g/mol
Exact Mass391.03
IUPAC Name2-(benzenesulfonyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide
SMILESCn1/c(=N/C(=O)CS(=O)(=O)c2ccccc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H13N3O5S2/c1-18-13-8-7-11(19(21)22)9-14(13)25-16(18)17-15(20)10-26(23,24)12-5-3-2-4-6-12/h2-9H,10H2,1H3/b17-16-
InChIKeyQXOKBMIELNDYCO-MSUUIHNZSA-N
XLogP2.05
TPSA111.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.05
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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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide?
The IUPAC name of 2-(benzenesulfonyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide (CID 18573223) is 2-(benzenesulfonyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide.
What is the SMILES notation for 2-(benzenesulfonyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide?
The canonical SMILES for 2-(benzenesulfonyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide is Cn1/c(=N/C(=O)CS(=O)(=O)c2ccccc2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-(benzenesulfonyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide?
The InChIKey is QXOKBMIELNDYCO-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H13N3O5S2/c1-18-13-8-7-11(19(21)22)9-14(13)25-16(18)17-15(20)10-26(23,24)12-5-3-2-4-6-12/h2-9H,10H2,1H3/b17-16-.
What are the key properties of 2-(benzenesulfonyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide?
2-(benzenesulfonyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide has a molecular weight of 391.43 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide is sourced from PubChem (CID 18573223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).