5-chloro-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-nitrobenzamide

C15H14ClN3O3S — CID 2325211

IUPAC5-chloro-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-nitrobenzamide
SMILESC[C@@H]1CCc2nc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])sc2C1
InChIInChI=1S/C15H14ClN3O3S/c1-8-2-4-11-13(6-8)23-15(17-11)18-14(20)10-7-9(16)3-5-12(10)19(21)22/h3,5,7-8H,2,4,6H2,1H3,(H,17,18,20)/t8-/m1/s1
InChIKeyFXGKMOFQMJMCIJ-MRVPVSSYSA-N
MW351.82 g/mol
LogP4.08
Rot. Bonds3

About 5-chloro-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-nitrobenzamide

5-chloro-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-nitrobenzamide (PubChem CID 2325211) has the molecular formula C15H14ClN3O3S and a molecular weight of 351.82 g/mol. Its IUPAC name is 5-chloro-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-nitrobenzamide
PubChem CID2325211
Molecular FormulaC15H14ClN3O3S
Molecular Weight351.82 g/mol
Exact Mass351.04
IUPAC Name5-chloro-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-nitrobenzamide
SMILESC[C@@H]1CCc2nc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])sc2C1
InChIInChI=1S/C15H14ClN3O3S/c1-8-2-4-11-13(6-8)23-15(17-11)18-14(20)10-7-9(16)3-5-12(10)19(21)22/h3,5,7-8H,2,4,6H2,1H3,(H,17,18,20)/t8-/m1/s1
InChIKeyFXGKMOFQMJMCIJ-MRVPVSSYSA-N
XLogP4.08
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.82
LogP ≤ 54.08
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

4-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 4861043
2,5-dimethyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 4280247
N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-nitro-4-piperidin-1-ylbenzamide
CID 7689779
2,4-difluoro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 43027585
5-chloro-N-[(5R)-3-cyano-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-nitrobenzamide
CID 7090963
5-chloro-2-nitro-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 90625361
4-bromo-2-fluoro-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 26708495
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5132842
6-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 17168198
1-(3-chlorophenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 24666349
2-(2,4-dichlorophenoxy)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 4861044
2-(2,4-dichlorophenoxy)-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 40744884

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-nitrobenzamide (CID 2325211) is 5-chloro-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-nitrobenzamide is C[C@@H]1CCc2nc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])sc2C1.
What is the InChIKey of 5-chloro-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-nitrobenzamide?
The InChIKey is FXGKMOFQMJMCIJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H14ClN3O3S/c1-8-2-4-11-13(6-8)23-15(17-11)18-14(20)10-7-9(16)3-5-12(10)19(21)22/h3,5,7-8H,2,4,6H2,1H3,(H,17,18,20)/t8-/m1/s1.
What are the key properties of 5-chloro-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-nitrobenzamide?
5-chloro-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-nitrobenzamide has a molecular weight of 351.82 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-nitrobenzamide is sourced from PubChem (CID 2325211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).