N-(6-chloro-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide

C17H14ClN3O6S — CID 55414055

IUPACN-(6-chloro-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2nc3ccc(Cl)cc3s2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C17H14ClN3O6S/c1-25-11-7-9(13(21(23)24)15(27-3)14(11)26-2)16(22)20-17-19-10-5-4-8(18)6-12(10)28-17/h4-7H,1-3H3,(H,19,20,22)
InChIKeyKHZFCKMEOVHJRG-UHFFFAOYSA-N
MW423.83 g/mol
LogP4.14
Rot. Bonds6

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

N-(6-chloro-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 55414055) has the molecular formula C17H14ClN3O6S and a molecular weight of 423.83 g/mol. Its IUPAC name is N-(6-chloro-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(6-chloro-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID55414055
Molecular FormulaC17H14ClN3O6S
Molecular Weight423.83 g/mol
Exact Mass423.03
IUPAC NameN-(6-chloro-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)Nc2nc3ccc(Cl)cc3s2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C17H14ClN3O6S/c1-25-11-7-9(13(21(23)24)15(27-3)14(11)26-2)16(22)20-17-19-10-5-4-8(18)6-12(10)28-17/h4-7H,1-3H3,(H,19,20,22)
InChIKeyKHZFCKMEOVHJRG-UHFFFAOYSA-N
XLogP4.14
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.83
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-5-nitrobenzamide
CID 9046618
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 24564496
N-[5-[(4-chlorophenyl)methyl]-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 24575757
4,5-dimethoxy-2-nitro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 3364584
N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide
CID 2337296
5-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-2-methoxy-3-methylbenzamide
CID 3528425
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55414517
2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 4506378
N-[2-[(4-chlorobenzoyl)amino]phenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55881315
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(difluoromethoxy)-5-nitrobenzamide
CID 112811856
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 36666226

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-(6-chloro-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide (CID 55414055) is N-(6-chloro-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-(6-chloro-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-(6-chloro-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide is COc1cc(C(=O)Nc2nc3ccc(Cl)cc3s2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of N-(6-chloro-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is KHZFCKMEOVHJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O6S/c1-25-11-7-9(13(21(23)24)15(27-3)14(11)26-2)16(22)20-17-19-10-5-4-8(18)6-12(10)28-17/h4-7H,1-3H3,(H,19,20,22).
What are the key properties of N-(6-chloro-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide?
N-(6-chloro-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 423.83 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,3-benzothiazol-2-yl)-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 55414055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).