N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide

C16H13N3O3S — CID 7193011

IUPACN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
SMILESCc1ccc(C)c2sc(NC(=O)c3ccccc3[N+](=O)[O-])nc12
InChIInChI=1S/C16H13N3O3S/c1-9-7-8-10(2)14-13(9)17-16(23-14)18-15(20)11-5-3-4-6-12(11)19(21)22/h3-8H,1-2H3,(H,17,18,20)
InChIKeyRVXDILGMMLSJDY-UHFFFAOYSA-N
MW327.37 g/mol
LogP4.07
Rot. Bonds3

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide (PubChem CID 7193011) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
PubChem CID7193011
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
SMILESCc1ccc(C)c2sc(NC(=O)c3ccccc3[N+](=O)[O-])nc12
InChIInChI=1S/C16H13N3O3S/c1-9-7-8-10(2)14-13(9)17-16(23-14)18-15(20)11-5-3-4-6-12(11)19(21)22/h3-8H,1-2H3,(H,17,18,20)
InChIKeyRVXDILGMMLSJDY-UHFFFAOYSA-N
XLogP4.07
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 54.07
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-(7-methyl-4-nitro-1,3-benzothiazol-2-yl)benzamide
CID 22015740
N-(4-methyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 902953
5-chloro-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7192936
N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 7193004
N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-nitrobenzamide
CID 5170199
N-(6-methylpyridazin-3-yl)-2-nitrobenzamide
CID 176835874
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-nitrobenzamide
CID 4622508
N-(4-acetyl-1,3-thiazol-2-yl)-2-nitrobenzamide
CID 24555768
(E)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 17335801
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide
CID 60571613
methyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7192912
N-(2-methoxy-4,6-dimethylpyrimidin-5-yl)-2-nitrobenzamide
CID 122302915

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide (CID 7193011) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide.
What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide is Cc1ccc(C)c2sc(NC(=O)c3ccccc3[N+](=O)[O-])nc12.
What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
The InChIKey is RVXDILGMMLSJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c1-9-7-8-10(2)14-13(9)17-16(23-14)18-15(20)11-5-3-4-6-12(11)19(21)22/h3-8H,1-2H3,(H,17,18,20).
What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide?
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide has a molecular weight of 327.37 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 7193011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).