ethyl 2-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanoate

C15H18ClNO2S — CID 79529044

IUPACethyl 2-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C15H18ClNO2S/c1-4-19-15(18)11(7-9(2)3)14-17-12-6-5-10(16)8-13(12)20-14/h5-6,8-9,11H,4,7H2,1-3H3
InChIKeyLQFKMXNRMJGURL-UHFFFAOYSA-N
MW311.83 g/mol
LogP4.64
Rot. Bonds5

About ethyl 2-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanoate

ethyl 2-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanoate (PubChem CID 79529044) has the molecular formula C15H18ClNO2S and a molecular weight of 311.83 g/mol. Its IUPAC name is ethyl 2-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanoate
PubChem CID79529044
Molecular FormulaC15H18ClNO2S
Molecular Weight311.83 g/mol
Exact Mass311.07
IUPAC Nameethyl 2-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanoate
SMILESCCOC(=O)C(CC(C)C)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C15H18ClNO2S/c1-4-19-15(18)11(7-9(2)3)14-17-12-6-5-10(16)8-13(12)20-14/h5-6,8-9,11H,4,7H2,1-3H3
InChIKeyLQFKMXNRMJGURL-UHFFFAOYSA-N
XLogP4.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.83
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-chloro-1,3-benzothiazol-2-yl)butanoic acid
CID 119086695
6-chloro-2-propan-2-yl-1,3-benzothiazole
CID 18340659
N-[1-(6-chloro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine
CID 79873391
(2S)-2-amino-N-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanamide
CID 14285781
ethyl 2-(5-methyl-1,3-benzothiazol-2-yl)pentanoate
CID 79475451
[1-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutyl]carbamic acid
CID 118864089
ethyl 2-(3,4-dichlorophenyl)-4-methylpentanoate
CID 46220930
2-(butan-2-ylamino)-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 60852655
ethyl (E)-4-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-oxobut-2-enoate
CID 54783242
ethyl 2-[(5-chloro-1,3-benzothiazol-2-yl)amino]propanoate
CID 54960138
ethyl 2-[(6-chloro-1,3-benzothiazol-2-yl)amino]pyridine-4-carboxylate
CID 108773602
ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanoate?
The IUPAC name of ethyl 2-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanoate (CID 79529044) is ethyl 2-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanoate.
What is the SMILES notation for ethyl 2-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanoate?
The canonical SMILES for ethyl 2-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanoate is CCOC(=O)C(CC(C)C)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of ethyl 2-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanoate?
The InChIKey is LQFKMXNRMJGURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2S/c1-4-19-15(18)11(7-9(2)3)14-17-12-6-5-10(16)8-13(12)20-14/h5-6,8-9,11H,4,7H2,1-3H3.
What are the key properties of ethyl 2-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanoate?
ethyl 2-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanoate has a molecular weight of 311.83 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-1,3-benzothiazol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 79529044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).