(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide

C18H17N3O3S2 — CID 9393101

IUPAC(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
SMILESC[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C18H17N3O3S2/c1-12(25-14-9-7-13(8-10-14)21(23)24)18(22)20(2)11-17-19-15-5-3-4-6-16(15)26-17/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKeyHTLDFHCUTMJDMX-GFCCVEGCSA-N
MW387.49 g/mol
LogP4.34
Rot. Bonds6

About (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide

(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide (PubChem CID 9393101) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
PubChem CID9393101
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
SMILESC[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C18H17N3O3S2/c1-12(25-14-9-7-13(8-10-14)21(23)24)18(22)20(2)11-17-19-15-5-3-4-6-16(15)26-17/h3-10,12H,11H2,1-2H3/t12-/m1/s1
InChIKeyHTLDFHCUTMJDMX-GFCCVEGCSA-N
XLogP4.34
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 ≤ 54.34
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

(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 9393094
N-[(2-fluorophenyl)methyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 51174811
N-(1,3-benzothiazol-2-ylmethyl)-2-methoxy-N-methyl-5-nitrobenzamide
CID 9393565
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 46452321
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-5-nitro-1H-indazole-3-carboxamide
CID 35412407
3-amino-N-(1,3-benzothiazol-2-ylmethyl)-N,2-dimethyl-3-phenylpropanamide
CID 119835324
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)carbamoyl]-5-nitrobenzoate
CID 9372535
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-morpholin-4-yl-5-nitrobenzamide
CID 9277496
N-(1,3-benzothiazol-2-ylmethyl)-2-(2-formyl-4-nitrophenoxy)-N-methylacetamide
CID 8808890
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 43021951
N-(1,3-benzothiazol-2-ylmethyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 78841161
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 8803349

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide?
The IUPAC name of (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide (CID 9393101) is (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide is C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N(C)Cc1nc2ccccc2s1.
What is the InChIKey of (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide?
The InChIKey is HTLDFHCUTMJDMX-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-12(25-14-9-7-13(8-10-14)21(23)24)18(22)20(2)11-17-19-15-5-3-4-6-16(15)26-17/h3-10,12H,11H2,1-2H3/t12-/m1/s1.
What are the key properties of (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide?
(2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide has a molecular weight of 387.49 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(4-nitrophenyl)sulfanylpropanamide is sourced from PubChem (CID 9393101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).