N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide

C17H15N3O4S2 — CID 7254504

IUPACN-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
SMILESCOc1cc([N+](=O)[O-])cc2sc(NC(=O)CSc3ccc(C)cc3)nc12
InChIInChI=1S/C17H15N3O4S2/c1-10-3-5-12(6-4-10)25-9-15(21)18-17-19-16-13(24-2)7-11(20(22)23)8-14(16)26-17/h3-8H,9H2,1-2H3,(H,18,19,21)
InChIKeyHSLOEYLTCPFURX-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.25
Rot. Bonds6

About N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide

N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide (PubChem CID 7254504) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
PubChem CID7254504
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC NameN-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
SMILESCOc1cc([N+](=O)[O-])cc2sc(NC(=O)CSc3ccc(C)cc3)nc12
InChIInChI=1S/C17H15N3O4S2/c1-10-3-5-12(6-4-10)25-9-15(21)18-17-19-16-13(24-2)7-11(20(22)23)8-14(16)26-17/h3-8H,9H2,1-2H3,(H,18,19,21)
InChIKeyHSLOEYLTCPFURX-UHFFFAOYSA-N
XLogP4.25
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.25
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-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide?
The IUPAC name of N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide (CID 7254504) is N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide is COc1cc([N+](=O)[O-])cc2sc(NC(=O)CSc3ccc(C)cc3)nc12.
What is the InChIKey of N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide?
The InChIKey is HSLOEYLTCPFURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c1-10-3-5-12(6-4-10)25-9-15(21)18-17-19-16-13(24-2)7-11(20(22)23)8-14(16)26-17/h3-8H,9H2,1-2H3,(H,18,19,21).
What are the key properties of N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide?
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide has a molecular weight of 389.46 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 7254504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).