2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide

C17H15N3O6S — CID 17177149

IUPAC2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2nc3c(OC)cc([N+](=O)[O-])cc3s2)c(OC)c1
InChIInChI=1S/C17H15N3O6S/c1-24-10-4-5-11(12(8-10)25-2)16(21)19-17-18-15-13(26-3)6-9(20(22)23)7-14(15)27-17/h4-8H,1-3H3,(H,18,19,21)
InChIKeyTZTHKBBPAFNAKD-UHFFFAOYSA-N
MW389.39 g/mol
LogP3.48
Rot. Bonds6

About 2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide

2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 17177149) has the molecular formula C17H15N3O6S and a molecular weight of 389.39 g/mol. Its IUPAC name is 2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
PubChem CID17177149
Molecular FormulaC17H15N3O6S
Molecular Weight389.39 g/mol
Exact Mass389.07
IUPAC Name2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2nc3c(OC)cc([N+](=O)[O-])cc3s2)c(OC)c1
InChIInChI=1S/C17H15N3O6S/c1-24-10-4-5-11(12(8-10)25-2)16(21)19-17-18-15-13(26-3)6-9(20(22)23)7-14(15)27-17/h4-8H,1-3H3,(H,18,19,21)
InChIKeyTZTHKBBPAFNAKD-UHFFFAOYSA-N
XLogP3.48
TPSA112.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.48
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

methyl 4-[(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 3108024
2,3,4,5,6-pentafluoro-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 17177151
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045166
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-(2-methylpropoxy)benzamide
CID 17177224
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043147
3,4,5-triethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4152355
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfanylbenzamide
CID 41147326
2,5-dimethoxy-N-(5-nitro-1,3-benzothiazol-2-yl)benzamide
CID 16850615
2,4-dimethoxy-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 1049837
N-(4-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethoxybenzamide
CID 7193198
N-(4-chloro-1,3-benzothiazol-2-yl)-2,4-dimethoxybenzamide
CID 2037986
N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)acetamide
CID 17177227

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide (CID 17177149) is 2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide is COc1ccc(C(=O)Nc2nc3c(OC)cc([N+](=O)[O-])cc3s2)c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is TZTHKBBPAFNAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6S/c1-24-10-4-5-11(12(8-10)25-2)16(21)19-17-18-15-13(26-3)6-9(20(22)23)7-14(15)27-17/h4-8H,1-3H3,(H,18,19,21).
What are the key properties of 2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide?
2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 389.39 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-(4-methoxy-6-nitro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 17177149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).