N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide

C17H11N3O3S3 — CID 7615198

IUPACN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESCSc1cccc2sc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)nc12
InChIInChI=1S/C17H11N3O3S3/c1-24-12-3-2-4-13-15(12)18-17(26-13)19-16(21)14-8-9-7-10(20(22)23)5-6-11(9)25-14/h2-8H,1H3,(H,18,19,21)
InChIKeyJYTHKQNVOYRNCS-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.39
Rot. Bonds4

About N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide

N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 7615198) has the molecular formula C17H11N3O3S3 and a molecular weight of 401.49 g/mol. Its IUPAC name is N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID7615198
Molecular FormulaC17H11N3O3S3
Molecular Weight401.49 g/mol
Exact Mass401.00
IUPAC NameN-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESCSc1cccc2sc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)nc12
InChIInChI=1S/C17H11N3O3S3/c1-24-12-3-2-4-13-15(12)18-17(26-13)19-16(21)14-8-9-7-10(20(22)23)5-6-11(9)25-14/h2-8H,1H3,(H,18,19,21)
InChIKeyJYTHKQNVOYRNCS-UHFFFAOYSA-N
XLogP5.39
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.39
H-Bond Donors ≤ 51
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 N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide (CID 7615198) is N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide is CSc1cccc2sc(NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)nc12.
What is the InChIKey of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is JYTHKQNVOYRNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O3S3/c1-24-12-3-2-4-13-15(12)18-17(26-13)19-16(21)14-8-9-7-10(20(22)23)5-6-11(9)25-14/h2-8H,1H3,(H,18,19,21).
What are the key properties of N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide?
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 401.49 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 7615198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).