2-chloro-4-methyl-5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]-1,3-thiazole

C14H21ClN2O2S2 — CID 61047057

IUPAC2-chloro-4-methyl-5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]-1,3-thiazole
SMILESCc1nc(Cl)sc1S(=O)(=O)N1CCC(C)C2CCCCC21
InChIInChI=1S/C14H21ClN2O2S2/c1-9-7-8-17(12-6-4-3-5-11(9)12)21(18,19)13-10(2)16-14(15)20-13/h9,11-12H,3-8H2,1-2H3
InChIKeyNMRMNCYVWFBVAD-UHFFFAOYSA-N
MW348.92 g/mol
LogP3.69
Rot. Bonds2

About 2-chloro-4-methyl-5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]-1,3-thiazole

2-chloro-4-methyl-5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]-1,3-thiazole (PubChem CID 61047057) has the molecular formula C14H21ClN2O2S2 and a molecular weight of 348.92 g/mol. Its IUPAC name is 2-chloro-4-methyl-5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-4-methyl-5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]-1,3-thiazole
PubChem CID61047057
Molecular FormulaC14H21ClN2O2S2
Molecular Weight348.92 g/mol
Exact Mass348.07
IUPAC Name2-chloro-4-methyl-5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]-1,3-thiazole
SMILESCc1nc(Cl)sc1S(=O)(=O)N1CCC(C)C2CCCCC21
InChIInChI=1S/C14H21ClN2O2S2/c1-9-7-8-17(12-6-4-3-5-11(9)12)21(18,19)13-10(2)16-14(15)20-13/h9,11-12H,3-8H2,1-2H3
InChIKeyNMRMNCYVWFBVAD-UHFFFAOYSA-N
XLogP3.69
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]-1,3-thiazole?
The IUPAC name of 2-chloro-4-methyl-5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]-1,3-thiazole (CID 61047057) is 2-chloro-4-methyl-5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]-1,3-thiazole.
What is the SMILES notation for 2-chloro-4-methyl-5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]-1,3-thiazole?
The canonical SMILES for 2-chloro-4-methyl-5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]-1,3-thiazole is Cc1nc(Cl)sc1S(=O)(=O)N1CCC(C)C2CCCCC21.
What is the InChIKey of 2-chloro-4-methyl-5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]-1,3-thiazole?
The InChIKey is NMRMNCYVWFBVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S2/c1-9-7-8-17(12-6-4-3-5-11(9)12)21(18,19)13-10(2)16-14(15)20-13/h9,11-12H,3-8H2,1-2H3.
What are the key properties of 2-chloro-4-methyl-5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]-1,3-thiazole?
2-chloro-4-methyl-5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]-1,3-thiazole has a molecular weight of 348.92 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-5-[(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)sulfonyl]-1,3-thiazole is sourced from PubChem (CID 61047057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).