N-(6-chloro-1,2-benzothiazol-3-yl)-N-ethylnitrous amide

C9H8ClN3OS — CID 119089088

IUPACN-(6-chloro-1,2-benzothiazol-3-yl)-N-ethylnitrous amide
SMILESCCN(N=O)c1nsc2cc(Cl)ccc12
InChIInChI=1S/C9H8ClN3OS/c1-2-13(12-14)9-7-4-3-6(10)5-8(7)15-11-9/h3-5H,2H2,1H3
InChIKeyMNXARFCWKZKTOZ-UHFFFAOYSA-N
MW241.70 g/mol
LogP3.46
Rot. Bonds3

About N-(6-chloro-1,2-benzothiazol-3-yl)-N-ethylnitrous amide

N-(6-chloro-1,2-benzothiazol-3-yl)-N-ethylnitrous amide (PubChem CID 119089088) has the molecular formula C9H8ClN3OS and a molecular weight of 241.70 g/mol. Its IUPAC name is N-(6-chloro-1,2-benzothiazol-3-yl)-N-ethylnitrous amide.

Molecular Properties

Compound NameN-(6-chloro-1,2-benzothiazol-3-yl)-N-ethylnitrous amide
PubChem CID119089088
Molecular FormulaC9H8ClN3OS
Molecular Weight241.70 g/mol
Exact Mass241.01
IUPAC NameN-(6-chloro-1,2-benzothiazol-3-yl)-N-ethylnitrous amide
SMILESCCN(N=O)c1nsc2cc(Cl)ccc12
InChIInChI=1S/C9H8ClN3OS/c1-2-13(12-14)9-7-4-3-6(10)5-8(7)15-11-9/h3-5H,2H2,1H3
InChIKeyMNXARFCWKZKTOZ-UHFFFAOYSA-N
XLogP3.46
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,6-dichloro-1,2-benzothiazole
CID 10560097
6-chloro-3-prop-1-ynyl-1,2-benzothiazole
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6-chloro-3-[(4-methylimidazol-1-yl)methyl]-1,2-benzothiazole
CID 14575069
6-chloro-3-(imidazol-1-ylmethyl)-1,2-benzothiazole;hydrochloride
CID 22165682
[1-[(6-chloro-1,2-benzothiazol-3-yl)amino]-3-(diethylamino)propan-2-yl] N-methylcarbamate
CID 134117707
1-(6-chloro-1,3-benzothiazol-2-yl)-1-ethylurea
CID 70121045
N-(6-chloro-1-benzothiophen-3-yl)-N-propylpyridin-4-amine;hydrochloride
CID 19360190
2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-ethylamino]acetic acid
CID 61021883
6-chloro-3-ethylsulfanyl-1-benzothiophene
CID 174892219
2,7-dichloro-[1]benzothiolo[3,2-b][1]benzothiole
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2-[(5-chloro-1,2-benzothiazol-3-yl)oxy]butanamide
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CID 59141837

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-1,2-benzothiazol-3-yl)-N-ethylnitrous amide?
The IUPAC name of N-(6-chloro-1,2-benzothiazol-3-yl)-N-ethylnitrous amide (CID 119089088) is N-(6-chloro-1,2-benzothiazol-3-yl)-N-ethylnitrous amide.
What is the SMILES notation for N-(6-chloro-1,2-benzothiazol-3-yl)-N-ethylnitrous amide?
The canonical SMILES for N-(6-chloro-1,2-benzothiazol-3-yl)-N-ethylnitrous amide is CCN(N=O)c1nsc2cc(Cl)ccc12.
What is the InChIKey of N-(6-chloro-1,2-benzothiazol-3-yl)-N-ethylnitrous amide?
The InChIKey is MNXARFCWKZKTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3OS/c1-2-13(12-14)9-7-4-3-6(10)5-8(7)15-11-9/h3-5H,2H2,1H3.
What are the key properties of N-(6-chloro-1,2-benzothiazol-3-yl)-N-ethylnitrous amide?
N-(6-chloro-1,2-benzothiazol-3-yl)-N-ethylnitrous amide has a molecular weight of 241.70 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-1,2-benzothiazol-3-yl)-N-ethylnitrous amide is sourced from PubChem (CID 119089088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).