4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonyl-1,3-thiazole

C20H19ClN2O4S3 — CID 12005903

IUPAC4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonyl-1,3-thiazole
SMILESCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCc3ccccc3C2)s1
InChIInChI=1S/C20H19ClN2O4S3/c1-2-29(24,25)20-22-18(30(26,27)17-9-7-16(21)8-10-17)19(28-20)23-12-11-14-5-3-4-6-15(14)13-23/h3-10H,2,11-13H2,1H3
InChIKeyXWBNXNPYMCYTKF-UHFFFAOYSA-N
MW483.04 g/mol
LogP3.99
Rot. Bonds5

About 4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonyl-1,3-thiazole

4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonyl-1,3-thiazole (PubChem CID 12005903) has the molecular formula C20H19ClN2O4S3 and a molecular weight of 483.04 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonyl-1,3-thiazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonyl-1,3-thiazole
PubChem CID12005903
Molecular FormulaC20H19ClN2O4S3
Molecular Weight483.04 g/mol
Exact Mass482.02
IUPAC Name4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonyl-1,3-thiazole
SMILESCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCc3ccccc3C2)s1
InChIInChI=1S/C20H19ClN2O4S3/c1-2-29(24,25)20-22-18(30(26,27)17-9-7-16(21)8-10-17)19(28-20)23-12-11-14-5-3-4-6-15(14)13-23/h3-10H,2,11-13H2,1H3
InChIKeyXWBNXNPYMCYTKF-UHFFFAOYSA-N
XLogP3.99
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.04
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonyl-1,3-thiazole?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonyl-1,3-thiazole (CID 12005903) is 4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonyl-1,3-thiazole.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonyl-1,3-thiazole?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonyl-1,3-thiazole is CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCc3ccccc3C2)s1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonyl-1,3-thiazole?
The InChIKey is XWBNXNPYMCYTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4S3/c1-2-29(24,25)20-22-18(30(26,27)17-9-7-16(21)8-10-17)19(28-20)23-12-11-14-5-3-4-6-15(14)13-23/h3-10H,2,11-13H2,1H3.
What are the key properties of 4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonyl-1,3-thiazole?
4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonyl-1,3-thiazole has a molecular weight of 483.04 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-5-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfonyl-1,3-thiazole is sourced from PubChem (CID 12005903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).