N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide

C18H17N3O4S2 — CID 41147326

IUPACN-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
SMILESCOc1cc([N+](=O)[O-])cc2sc(NC(=O)c3ccc(SC(C)C)cc3)nc12
InChIInChI=1S/C18H17N3O4S2/c1-10(2)26-13-6-4-11(5-7-13)17(22)20-18-19-16-14(25-3)8-12(21(23)24)9-15(16)27-18/h4-10H,1-3H3,(H,19,20,22)
InChIKeyZYMUSQGWNQVDCA-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.97
Rot. Bonds6

About N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide

N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide (PubChem CID 41147326) has the molecular formula C18H17N3O4S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
PubChem CID41147326
Molecular FormulaC18H17N3O4S2
Molecular Weight403.49 g/mol
Exact Mass403.07
IUPAC NameN-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
SMILESCOc1cc([N+](=O)[O-])cc2sc(NC(=O)c3ccc(SC(C)C)cc3)nc12
InChIInChI=1S/C18H17N3O4S2/c1-10(2)26-13-6-4-11(5-7-13)17(22)20-18-19-16-14(25-3)8-12(21(23)24)9-15(16)27-18/h4-10H,1-3H3,(H,19,20,22)
InChIKeyZYMUSQGWNQVDCA-UHFFFAOYSA-N
XLogP4.97
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.97
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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Related Compounds

methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3108024
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(2-methylpropoxy)benzamide
CID 17177224
3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4152355
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045166
2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 17177149
2,3,4,5,6-pentafluoro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 17177151
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7254504
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043147
methyl 4-[(6-amino-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 1160312
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 41147781
5-(3-chlorophenyl)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 17177214
2-(2,4-dimethylphenoxy)-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 17177238

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide?
The IUPAC name of N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide (CID 41147326) is N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide?
The canonical SMILES for N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide is COc1cc([N+](=O)[O-])cc2sc(NC(=O)c3ccc(SC(C)C)cc3)nc12.
What is the InChIKey of N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide?
The InChIKey is ZYMUSQGWNQVDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S2/c1-10(2)26-13-6-4-11(5-7-13)17(22)20-18-19-16-14(25-3)8-12(21(23)24)9-15(16)27-18/h4-10H,1-3H3,(H,19,20,22).
What are the key properties of N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide?
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide has a molecular weight of 403.49 g/mol, XLogP of 4.97, 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)-4-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 41147326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).