N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide

C18H17N3O3S2 — CID 46452321

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O3S2/c1-12(18-19-15-5-3-4-6-16(15)26-18)20(2)17(22)11-25-14-9-7-13(8-10-14)21(23)24/h3-10,12H,11H2,1-2H3
InChIKeyLCYIWLFGGKLQST-UHFFFAOYSA-N
MW387.49 g/mol
LogP4.52
Rot. Bonds6

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide

N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide (PubChem CID 46452321) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
PubChem CID46452321
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
SMILESCC(c1nc2ccccc2s1)N(C)C(=O)CSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O3S2/c1-12(18-19-15-5-3-4-6-16(15)26-18)20(2)17(22)11-25-14-9-7-13(8-10-14)21(23)24/h3-10,12H,11H2,1-2H3
InChIKeyLCYIWLFGGKLQST-UHFFFAOYSA-N
XLogP4.52
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(4-ethoxyphenyl)sulfanyl-N-methylacetamide
CID 9469167
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 46565300
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 9469011
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 9469014
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17446600
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide
CID 9278993
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 29171321
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 8801949
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-nitroanilino)propanamide
CID 24627819
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methylacetamide
CID 16563890
3-amino-N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-phenylpropanamide
CID 119952797
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylacetamide
CID 40818676

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide (CID 46452321) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide is CC(c1nc2ccccc2s1)N(C)C(=O)CSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide?
The InChIKey is LCYIWLFGGKLQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-12(18-19-15-5-3-4-6-16(15)26-18)20(2)17(22)11-25-14-9-7-13(8-10-14)21(23)24/h3-10,12H,11H2,1-2H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide has a molecular weight of 387.49 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 46452321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).