3-methoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1-methylpyrazole-4-carboxamide

C16H17N5O5S — CID 43938547

IUPAC3-methoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1-methylpyrazole-4-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2cn(C)nc2OC)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H17N5O5S/c1-19-9-11(15(18-19)26-3)14(22)17-16-20(6-7-25-2)12-5-4-10(21(23)24)8-13(12)27-16/h4-5,8-9H,6-7H2,1-3H3/b17-16-
InChIKeyZTRHCFYKCVFVOU-MSUUIHNZSA-N
MW391.41 g/mol
LogP1.74
Rot. Bonds6

About 3-methoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1-methylpyrazole-4-carboxamide

3-methoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1-methylpyrazole-4-carboxamide (PubChem CID 43938547) has the molecular formula C16H17N5O5S and a molecular weight of 391.41 g/mol. Its IUPAC name is 3-methoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-methoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1-methylpyrazole-4-carboxamide
PubChem CID43938547
Molecular FormulaC16H17N5O5S
Molecular Weight391.41 g/mol
Exact Mass391.10
IUPAC Name3-methoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1-methylpyrazole-4-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2cn(C)nc2OC)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H17N5O5S/c1-19-9-11(15(18-19)26-3)14(22)17-16-20(6-7-25-2)12-5-4-10(21(23)24)8-13(12)27-16/h4-5,8-9H,6-7H2,1-3H3/b17-16-
InChIKeyZTRHCFYKCVFVOU-MSUUIHNZSA-N
XLogP1.74
TPSA113.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 5157854
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
CID 5223544
N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide
CID 16880019
4-ethoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 3605292
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-nitrobenzamide
CID 5157855
2-(2,5-dioxopyrrolidin-1-yl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 5102839
2-(2,4-dimethylphenyl)-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 40697869
N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
CID 4103295
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-methoxybenzamide
CID 3494928
2-cyclohexyl-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 43937982
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 5159986
N-[3-(2-ethoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-2-fluorobenzamide
CID 4178229

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1-methylpyrazole-4-carboxamide?
The IUPAC name of 3-methoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1-methylpyrazole-4-carboxamide (CID 43938547) is 3-methoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for 3-methoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for 3-methoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1-methylpyrazole-4-carboxamide is COCCn1/c(=N/C(=O)c2cn(C)nc2OC)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-methoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1-methylpyrazole-4-carboxamide?
The InChIKey is ZTRHCFYKCVFVOU-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H17N5O5S/c1-19-9-11(15(18-19)26-3)14(22)17-16-20(6-7-25-2)12-5-4-10(21(23)24)8-13(12)27-16/h4-5,8-9H,6-7H2,1-3H3/b17-16-.
What are the key properties of 3-methoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1-methylpyrazole-4-carboxamide?
3-methoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1-methylpyrazole-4-carboxamide has a molecular weight of 391.41 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 43938547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).