3-methyl-2-nitro-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide

C17H19N3O3S — CID 95619770

IUPAC3-methyl-2-nitro-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
SMILESCc1cccc(C(=O)N[C@@H](C)c2nc3c(s2)CCCC3)c1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O3S/c1-10-6-5-7-12(15(10)20(22)23)16(21)18-11(2)17-19-13-8-3-4-9-14(13)24-17/h5-7,11H,3-4,8-9H2,1-2H3,(H,18,21)/t11-/m0/s1
InChIKeyATQUEHLORIIBNJ-NSHDSACASA-N
MW345.42 g/mol
LogP3.73
Rot. Bonds4

About 3-methyl-2-nitro-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide

3-methyl-2-nitro-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide (PubChem CID 95619770) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-methyl-2-nitro-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-methyl-2-nitro-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
PubChem CID95619770
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC Name3-methyl-2-nitro-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
SMILESCc1cccc(C(=O)N[C@@H](C)c2nc3c(s2)CCCC3)c1[N+](=O)[O-]
InChIInChI=1S/C17H19N3O3S/c1-10-6-5-7-12(15(10)20(22)23)16(21)18-11(2)17-19-13-8-3-4-9-14(13)24-17/h5-7,11H,3-4,8-9H2,1-2H3,(H,18,21)/t11-/m0/s1
InChIKeyATQUEHLORIIBNJ-NSHDSACASA-N
XLogP3.73
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-methyl-2-nitro-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 95619771
2,3-dimethoxy-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 95307274
2-methyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 95122186
N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
CID 114299682
3-methyl-2-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 103856189
1-methyl-5-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethylcarbamoyl]pyrazole-4-carboxylic acid
CID 154869331
N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide
CID 120507141
3-methyl-2-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 46597776
N-(1-hydroxy-3-methylbutan-2-yl)-3-methyl-2-nitrobenzamide
CID 79251985
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methyl-2-nitrobenzamide
CID 98390989
3-(6-aminopyrimidin-4-yl)-N-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide
CID 118789009
4-oxo-4-phenyl-N-[(1R)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]butanamide
CID 95318867

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-nitro-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide?
The IUPAC name of 3-methyl-2-nitro-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide (CID 95619770) is 3-methyl-2-nitro-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide.
What is the SMILES notation for 3-methyl-2-nitro-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide?
The canonical SMILES for 3-methyl-2-nitro-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide is Cc1cccc(C(=O)N[C@@H](C)c2nc3c(s2)CCCC3)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-nitro-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide?
The InChIKey is ATQUEHLORIIBNJ-NSHDSACASA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-10-6-5-7-12(15(10)20(22)23)16(21)18-11(2)17-19-13-8-3-4-9-14(13)24-17/h5-7,11H,3-4,8-9H2,1-2H3,(H,18,21)/t11-/m0/s1.
What are the key properties of 3-methyl-2-nitro-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide?
3-methyl-2-nitro-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide has a molecular weight of 345.42 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-nitro-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 95619770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).