N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline;ethane

C27H28ClN3O2S2 — CID 144620826

IUPACN-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline;ethane
SMILESCC.Cc1ccc(NSc2ccc(N3CCCS3(=O)=O)cc2Cl)cc1-c1nccc2ccccc12
InChIInChI=1S/C25H22ClN3O2S2.C2H6/c1-17-7-8-19(15-22(17)25-21-6-3-2-5-18(21)11-12-27-25)28-32-24-10-9-20(16-23(24)26)29-13-4-14-33(29,30)31;1-2/h2-3,5-12,15-16,28H,4,13-14H2,1H3;1-2H3
InChIKeyXCILSFLWQFORPH-UHFFFAOYSA-N
MW526.13 g/mol
LogP7.55
Rot. Bonds5

About N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline;ethane

N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline;ethane (PubChem CID 144620826) has the molecular formula C27H28ClN3O2S2 and a molecular weight of 526.13 g/mol. Its IUPAC name is N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline;ethane.

Molecular Properties

Compound NameN-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline;ethane
PubChem CID144620826
Molecular FormulaC27H28ClN3O2S2
Molecular Weight526.13 g/mol
Exact Mass525.13
IUPAC NameN-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline;ethane
SMILESCC.Cc1ccc(NSc2ccc(N3CCCS3(=O)=O)cc2Cl)cc1-c1nccc2ccccc12
InChIInChI=1S/C25H22ClN3O2S2.C2H6/c1-17-7-8-19(15-22(17)25-21-6-3-2-5-18(21)11-12-27-25)28-32-24-10-9-20(16-23(24)26)29-13-4-14-33(29,30)31;1-2/h2-3,5-12,15-16,28H,4,13-14H2,1H3;1-2H3
InChIKeyXCILSFLWQFORPH-UHFFFAOYSA-N
XLogP7.55
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.13
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline
CID 144620827
N-[2-chloro-4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline
CID 144621361
4-(1,1-dioxothiazepan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
CID 90130060
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
CID 90129948
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
CID 90129962
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
CID 90130072
4-chloro-N-[2-chloro-4-(1,4,3-oxathiazinan-3-yl)phenyl]sulfanyl-3-isoquinolin-1-ylaniline
CID 144621387
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide
CID 90129976
2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide
CID 144621680
N-(3,4-difluoro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 90130319
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
CID 90129985
2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-methylidene-1,2,5-thiadiazolidin-2-yl)benzamide
CID 144621827

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline;ethane?
The IUPAC name of N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline;ethane (CID 144620826) is N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline;ethane.
What is the SMILES notation for N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline;ethane?
The canonical SMILES for N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline;ethane is CC.Cc1ccc(NSc2ccc(N3CCCS3(=O)=O)cc2Cl)cc1-c1nccc2ccccc12.
What is the InChIKey of N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline;ethane?
The InChIKey is XCILSFLWQFORPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S2.C2H6/c1-17-7-8-19(15-22(17)25-21-6-3-2-5-18(21)11-12-27-25)28-32-24-10-9-20(16-23(24)26)29-13-4-14-33(29,30)31;1-2/h2-3,5-12,15-16,28H,4,13-14H2,1H3;1-2H3.
What are the key properties of N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline;ethane?
N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline;ethane has a molecular weight of 526.13 g/mol, XLogP of 7.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline;ethane is sourced from PubChem (CID 144620826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).