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

C25H22ClN3O2S2 — CID 144620827

IUPACN-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline
SMILESCc1ccc(NSc2ccc(N3CCCS3(=O)=O)cc2Cl)cc1-c1nccc2ccccc12
InChIInChI=1S/C25H22ClN3O2S2/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/h2-3,5-12,15-16,28H,4,13-14H2,1H3
InChIKeySKQVPPCVOTUYBZ-UHFFFAOYSA-N
MW496.06 g/mol
LogP6.52
Rot. Bonds5

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

N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline (PubChem CID 144620827) has the molecular formula C25H22ClN3O2S2 and a molecular weight of 496.06 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.

Molecular Properties

Compound NameN-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline
PubChem CID144620827
Molecular FormulaC25H22ClN3O2S2
Molecular Weight496.06 g/mol
Exact Mass495.08
IUPAC NameN-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline
SMILESCc1ccc(NSc2ccc(N3CCCS3(=O)=O)cc2Cl)cc1-c1nccc2ccccc12
InChIInChI=1S/C25H22ClN3O2S2/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/h2-3,5-12,15-16,28H,4,13-14H2,1H3
InChIKeySKQVPPCVOTUYBZ-UHFFFAOYSA-N
XLogP6.52
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.06
LogP ≤ 56.52
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;ethane
CID 144620826
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?
The IUPAC name of N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline (CID 144620827) is N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline.
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?
The canonical SMILES for N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline is 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?
The InChIKey is SKQVPPCVOTUYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2S2/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/h2-3,5-12,15-16,28H,4,13-14H2,1H3.
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?
N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline has a molecular weight of 496.06 g/mol, XLogP of 6.52, 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 is sourced from PubChem (CID 144620827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).