6-ethoxy-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,3-benzothiazole

C13H12N4O3S2 — CID 4773497

IUPAC6-ethoxy-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,3-benzothiazole
SMILESCCOc1ccc2nc(SCn3cc([N+](=O)[O-])cn3)sc2c1
InChIInChI=1S/C13H12N4O3S2/c1-2-20-10-3-4-11-12(5-10)22-13(15-11)21-8-16-7-9(6-14-16)17(18)19/h3-7H,2,8H2,1H3
InChIKeyONJPDZGHSIGACW-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.55
Rot. Bonds6

About 6-ethoxy-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,3-benzothiazole

6-ethoxy-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,3-benzothiazole (PubChem CID 4773497) has the molecular formula C13H12N4O3S2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 6-ethoxy-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-ethoxy-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,3-benzothiazole
PubChem CID4773497
Molecular FormulaC13H12N4O3S2
Molecular Weight336.40 g/mol
Exact Mass336.04
IUPAC Name6-ethoxy-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,3-benzothiazole
SMILESCCOc1ccc2nc(SCn3cc([N+](=O)[O-])cn3)sc2c1
InChIInChI=1S/C13H12N4O3S2/c1-2-20-10-3-4-11-12(5-10)22-13(15-11)21-8-16-7-9(6-14-16)17(18)19/h3-7H,2,8H2,1H3
InChIKeyONJPDZGHSIGACW-UHFFFAOYSA-N
XLogP3.55
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
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

5-Methoxy-2-(5-nitrothiazol-2-ylthio)benzo[d]thiazole
CID 44156975
6-Ethoxy-2-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole
CID 44572562
2-[[1-(4-Ethoxyphenyl)triazol-4-yl]methylsulfanyl]-1,3-benzothiazole
CID 57382662
3-(4-(6-Methoxybenzo[d]thiazol-2-yl)-1H-1,2,3-triazol-1-yl)propan-1-ol
CID 154729318
7-[4-(6-Methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]heptan-1-ol
CID 171343406
2-[4-(6-Methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethanol
CID 171344615
6-Methoxy-2-[1-[(4-nitrophenyl)methyl]triazol-4-yl]-1,3-benzothiazole
CID 171345014
2-[2-[4-(6-Methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]ethoxy]ethanol
CID 171345512
8-[4-(6-Methoxy-1,3-benzothiazol-2-yl)triazol-1-yl]octan-1-ol
CID 171355598
6-Methoxy-2-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]-1,3-benzothiazole
CID 171357925
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-{4-nitro-1H-pyrazol-1-yl}acetamide
CID 841649
3-(6-Ethoxybenzothiazol-2-yl)-4-methyl-1,2,5-oxadiazole
CID 12193329

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,3-benzothiazole?
The IUPAC name of 6-ethoxy-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,3-benzothiazole (CID 4773497) is 6-ethoxy-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,3-benzothiazole.
What is the SMILES notation for 6-ethoxy-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,3-benzothiazole?
The canonical SMILES for 6-ethoxy-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,3-benzothiazole is CCOc1ccc2nc(SCn3cc([N+](=O)[O-])cn3)sc2c1.
What is the InChIKey of 6-ethoxy-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,3-benzothiazole?
The InChIKey is ONJPDZGHSIGACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S2/c1-2-20-10-3-4-11-12(5-10)22-13(15-11)21-8-16-7-9(6-14-16)17(18)19/h3-7H,2,8H2,1H3.
What are the key properties of 6-ethoxy-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,3-benzothiazole?
6-ethoxy-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,3-benzothiazole has a molecular weight of 336.40 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-[(4-nitropyrazol-1-yl)methylsulfanyl]-1,3-benzothiazole is sourced from PubChem (CID 4773497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).