N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide

C14H13N5O4S — CID 841649

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide
SMILESCCOc1ccc2nc(NC(=O)Cn3cc([N+](=O)[O-])cn3)sc2c1
InChIInChI=1S/C14H13N5O4S/c1-2-23-10-3-4-11-12(5-10)24-14(16-11)17-13(20)8-18-7-9(6-15-18)19(21)22/h3-7H,2,8H2,1H3,(H,16,17,20)
InChIKeyXTTACLUYHJECBN-UHFFFAOYSA-N
MW347.36 g/mol
LogP2.44
Rot. Bonds6

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 841649) has the molecular formula C14H13N5O4S and a molecular weight of 347.36 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID841649
Molecular FormulaC14H13N5O4S
Molecular Weight347.36 g/mol
Exact Mass347.07
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide
SMILESCCOc1ccc2nc(NC(=O)Cn3cc([N+](=O)[O-])cn3)sc2c1
InChIInChI=1S/C14H13N5O4S/c1-2-23-10-3-4-11-12(5-10)24-14(16-11)17-13(20)8-18-7-9(6-15-18)19(21)22/h3-7H,2,8H2,1H3,(H,16,17,20)
InChIKeyXTTACLUYHJECBN-UHFFFAOYSA-N
XLogP2.44
TPSA112.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide (CID 841649) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide is CCOc1ccc2nc(NC(=O)Cn3cc([N+](=O)[O-])cn3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is XTTACLUYHJECBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O4S/c1-2-23-10-3-4-11-12(5-10)24-14(16-11)17-13(20)8-18-7-9(6-15-18)19(21)22/h3-7H,2,8H2,1H3,(H,16,17,20).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 347.36 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 841649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).