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

C15H14ClN3O3S — CID 4861043

IUPAC4-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-nitrobenzamide
SMILESCC1CCc2nc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)sc2C1
InChIInChI=1S/C15H14ClN3O3S/c1-8-2-5-11-13(6-8)23-15(17-11)18-14(20)9-3-4-10(16)12(7-9)19(21)22/h3-4,7-8H,2,5-6H2,1H3,(H,17,18,20)
InChIKeyFONKZQISNFEJMJ-UHFFFAOYSA-N
MW351.82 g/mol
LogP4.08
Rot. Bonds3

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

4-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-nitrobenzamide (PubChem CID 4861043) has the molecular formula C15H14ClN3O3S and a molecular weight of 351.82 g/mol. Its IUPAC name is 4-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-nitrobenzamide
PubChem CID4861043
Molecular FormulaC15H14ClN3O3S
Molecular Weight351.82 g/mol
Exact Mass351.04
IUPAC Name4-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-nitrobenzamide
SMILESCC1CCc2nc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)sc2C1
InChIInChI=1S/C15H14ClN3O3S/c1-8-2-5-11-13(6-8)23-15(17-11)18-14(20)9-3-4-10(16)12(7-9)19(21)22/h3-4,7-8H,2,5-6H2,1H3,(H,17,18,20)
InChIKeyFONKZQISNFEJMJ-UHFFFAOYSA-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

N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-nitro-4-piperidin-1-ylbenzamide
CID 7689779
5-chloro-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-2-nitrobenzamide
CID 2325211
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 4690337
6-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 17168198
2-[(4-chloro-3-nitrobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850809
4-fluoro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 3621249
4-bromo-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 7064945
4-tert-butyl-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzamide
CID 739433
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 5132842
methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2789222
4-chloro-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-morpholin-4-ylsulfonylbenzamide
CID 2359865
4-cyano-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 43027587

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-nitrobenzamide (CID 4861043) is 4-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-nitrobenzamide is CC1CCc2nc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)sc2C1.
What is the InChIKey of 4-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
The InChIKey is FONKZQISNFEJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3S/c1-8-2-5-11-13(6-8)23-15(17-11)18-14(20)9-3-4-10(16)12(7-9)19(21)22/h3-4,7-8H,2,5-6H2,1H3,(H,17,18,20).
What are the key properties of 4-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-nitrobenzamide?
4-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-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 4-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 4861043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).