N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,4-dinitroaniline

C16H14N4O4S — CID 9025714

IUPACN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,4-dinitroaniline
SMILESC[C@@H](c1nc2ccccc2s1)N(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O4S/c1-10(16-17-12-5-3-4-6-15(12)25-16)18(2)13-8-7-11(19(21)22)9-14(13)20(23)24/h3-10H,1-2H3/t10-/m0/s1
InChIKeyACNRTQWLAJISHR-JTQLQIEISA-N
MW358.38 g/mol
LogP4.31
Rot. Bonds5

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

N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,4-dinitroaniline (PubChem CID 9025714) has the molecular formula C16H14N4O4S and a molecular weight of 358.38 g/mol. Its IUPAC name is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,4-dinitroaniline
PubChem CID9025714
Molecular FormulaC16H14N4O4S
Molecular Weight358.38 g/mol
Exact Mass358.07
IUPAC NameN-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,4-dinitroaniline
SMILESC[C@@H](c1nc2ccccc2s1)N(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N4O4S/c1-10(16-17-12-5-3-4-6-15(12)25-16)18(2)13-8-7-11(19(21)22)9-14(13)20(23)24/h3-10H,1-2H3/t10-/m0/s1
InChIKeyACNRTQWLAJISHR-JTQLQIEISA-N
XLogP4.31
TPSA102.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 54.31
H-Bond Donors ≤ 50
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

4-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-3-nitrobenzenesulfonamide
CID 9025721
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-2-(dimethylamino)-N-methyl-5-nitrobenzamide
CID 9278993
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 8801949
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 8802221
2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 9047943
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-nitrophenyl)acetamide
CID 9047772
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2-(4-nitrophenyl)sulfanylacetamide
CID 46452321
2-(1-chloroethyl)-6-nitro-1,3-benzothiazole
CID 119093085
N-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-4-ethoxy-N-methyl-3-nitrobenzamide
CID 9469406
N-[1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-3-(2-nitroanilino)propanamide
CID 24627819
fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
CID 167583467
6-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]pyridine-3-sulfonamide
CID 9030415

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,4-dinitroaniline?
The IUPAC name of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,4-dinitroaniline (CID 9025714) is N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,4-dinitroaniline.
What is the SMILES notation for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,4-dinitroaniline?
The canonical SMILES for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,4-dinitroaniline is C[C@@H](c1nc2ccccc2s1)N(C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,4-dinitroaniline?
The InChIKey is ACNRTQWLAJISHR-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14N4O4S/c1-10(16-17-12-5-3-4-6-15(12)25-16)18(2)13-8-7-11(19(21)22)9-14(13)20(23)24/h3-10H,1-2H3/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,4-dinitroaniline?
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,4-dinitroaniline has a molecular weight of 358.38 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-2,4-dinitroaniline is sourced from PubChem (CID 9025714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).