N-(1,3-benzothiazol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C14H13N5O3S — CID 1256553

IUPACN-(1,3-benzothiazol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2nc3ccccc3s2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H13N5O3S/c1-8-13(19(21)22)9(2)18(17-8)7-12(20)16-14-15-10-5-3-4-6-11(10)23-14/h3-6H,7H2,1-2H3,(H,15,16,20)
InChIKeyDPWGRICXIABTCU-UHFFFAOYSA-N
MW331.36 g/mol
LogP2.66
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-(1,3-benzothiazol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 1256553) has the molecular formula C14H13N5O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID1256553
Molecular FormulaC14H13N5O3S
Molecular Weight331.36 g/mol
Exact Mass331.07
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2nc3ccccc3s2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H13N5O3S/c1-8-13(19(21)22)9(2)18(17-8)7-12(20)16-14-15-10-5-3-4-6-11(10)23-14/h3-6H,7H2,1-2H3,(H,15,16,20)
InChIKeyDPWGRICXIABTCU-UHFFFAOYSA-N
XLogP2.66
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(1,3-benzothiazol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 1256553) is N-(1,3-benzothiazol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)Nc2nc3ccccc3s2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is DPWGRICXIABTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3S/c1-8-13(19(21)22)9(2)18(17-8)7-12(20)16-14-15-10-5-3-4-6-11(10)23-14/h3-6H,7H2,1-2H3,(H,15,16,20).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-(1,3-benzothiazol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 331.36 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 1256553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).