N-(6-chloro-1,3-benzothiazol-2-yl)-2-(difluoromethoxy)-5-nitrobenzamide

C15H8ClF2N3O4S — CID 112811856

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-2-(difluoromethoxy)-5-nitrobenzamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)c1cc([N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C15H8ClF2N3O4S/c16-7-1-3-10-12(5-7)26-15(19-10)20-13(22)9-6-8(21(23)24)2-4-11(9)25-14(17)18/h1-6,14H,(H,19,20,22)
InChIKeyVBJXZPKPTZWTDG-UHFFFAOYSA-N
MW399.76 g/mol
LogP4.71
Rot. Bonds5

About N-(6-chloro-1,3-benzothiazol-2-yl)-2-(difluoromethoxy)-5-nitrobenzamide

N-(6-chloro-1,3-benzothiazol-2-yl)-2-(difluoromethoxy)-5-nitrobenzamide (PubChem CID 112811856) has the molecular formula C15H8ClF2N3O4S and a molecular weight of 399.76 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-2-(difluoromethoxy)-5-nitrobenzamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-(difluoromethoxy)-5-nitrobenzamide
PubChem CID112811856
Molecular FormulaC15H8ClF2N3O4S
Molecular Weight399.76 g/mol
Exact Mass398.99
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-2-(difluoromethoxy)-5-nitrobenzamide
SMILESO=C(Nc1nc2ccc(Cl)cc2s1)c1cc([N+](=O)[O-])ccc1OC(F)F
InChIInChI=1S/C15H8ClF2N3O4S/c16-7-1-3-10-12(5-7)26-15(19-10)20-13(22)9-6-8(21(23)24)2-4-11(9)25-14(17)18/h1-6,14H,(H,19,20,22)
InChIKeyVBJXZPKPTZWTDG-UHFFFAOYSA-N
XLogP4.71
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.76
LogP ≤ 54.71
H-Bond Donors ≤ 51
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'}

Analyze N-(6-chloro-1,3-benzothiazol-2-yl)-2-(difluoromethoxy)-5-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-5-nitrobenzamide
CID 9046618
2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 4506378
N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide
CID 2337296
2-(difluoromethoxy)-5-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 112806003
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-methoxy-5-nitrobenzamide
CID 55969851
2-(2,4-dichlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 4126350
2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 3827243
5-chloro-N-[6-(difluoromethylsulfanyl)-1,3-benzothiazol-2-yl]-2-nitrobenzamide
CID 5038841
N-(6-chloro-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55414055
4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 3364584
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(6-nitro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 3937813

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(difluoromethoxy)-5-nitrobenzamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(difluoromethoxy)-5-nitrobenzamide (CID 112811856) is N-(6-chloro-1,3-benzothiazol-2-yl)-2-(difluoromethoxy)-5-nitrobenzamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(difluoromethoxy)-5-nitrobenzamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(difluoromethoxy)-5-nitrobenzamide is O=C(Nc1nc2ccc(Cl)cc2s1)c1cc([N+](=O)[O-])ccc1OC(F)F.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(difluoromethoxy)-5-nitrobenzamide?
The InChIKey is VBJXZPKPTZWTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF2N3O4S/c16-7-1-3-10-12(5-7)26-15(19-10)20-13(22)9-6-8(21(23)24)2-4-11(9)25-14(17)18/h1-6,14H,(H,19,20,22).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-2-(difluoromethoxy)-5-nitrobenzamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(difluoromethoxy)-5-nitrobenzamide has a molecular weight of 399.76 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-2-(difluoromethoxy)-5-nitrobenzamide is sourced from PubChem (CID 112811856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).