2-[2-chloro-4-(dimethylamino)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazolidin-4-one

C21H28ClN3O2S2 — CID 3822103

IUPAC2-[2-chloro-4-(dimethylamino)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazolidin-4-one
SMILESCN(C)Cc1ccc(CSCCN2C(=O)CSC2c2ccc(N(C)C)cc2Cl)o1
InChIInChI=1S/C21H28ClN3O2S2/c1-23(2)12-16-6-7-17(27-16)13-28-10-9-25-20(26)14-29-21(25)18-8-5-15(24(3)4)11-19(18)22/h5-8,11,21H,9-10,12-14H2,1-4H3
InChIKeyFWGNMWLXDNEDDA-UHFFFAOYSA-N
MW454.06 g/mol
LogP4.57
Rot. Bonds9

About 2-[2-chloro-4-(dimethylamino)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazolidin-4-one

2-[2-chloro-4-(dimethylamino)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazolidin-4-one (PubChem CID 3822103) has the molecular formula C21H28ClN3O2S2 and a molecular weight of 454.06 g/mol. Its IUPAC name is 2-[2-chloro-4-(dimethylamino)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-[2-chloro-4-(dimethylamino)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazolidin-4-one
PubChem CID3822103
Molecular FormulaC21H28ClN3O2S2
Molecular Weight454.06 g/mol
Exact Mass453.13
IUPAC Name2-[2-chloro-4-(dimethylamino)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazolidin-4-one
SMILESCN(C)Cc1ccc(CSCCN2C(=O)CSC2c2ccc(N(C)C)cc2Cl)o1
InChIInChI=1S/C21H28ClN3O2S2/c1-23(2)12-16-6-7-17(27-16)13-28-10-9-25-20(26)14-29-21(25)18-8-5-15(24(3)4)11-19(18)22/h5-8,11,21H,9-10,12-14H2,1-4H3
InChIKeyFWGNMWLXDNEDDA-UHFFFAOYSA-N
XLogP4.57
TPSA39.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.06
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-4-fluorophenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazolidin-4-one
CID 3741915
2-(1,3-benzodioxol-4-yl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazolidin-4-one
CID 3815213
3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(5-methylfuran-2-yl)-1,3-thiazolidin-4-one
CID 4686422
2-(5-chloro-2-hydroxyphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazinan-4-one
CID 3264099
3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(7-methoxy-1,3-benzodioxol-5-yl)-1,3-thiazolidin-4-one
CID 3271724
3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[2-chloro-4-(dimethylamino)phenyl]-1,3-thiazolidin-4-one
CID 23826766
3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(1-methylpyrrol-2-yl)-1,3-thiazinan-4-one
CID 3862756
2-[2-chloro-4-(dimethylamino)phenyl]-3-[(3-fluorophenyl)methyl]-1,3-thiazolidin-4-one
CID 4521493
2-[2-chloro-4-(dimethylamino)phenyl]-3-[(2,5-difluorophenyl)methyl]-1,3-thiazolidin-4-one
CID 3671325
2-(2,4-dichlorophenyl)-3-[3-(dimethylamino)propyl]-1,3-thiazolidin-4-one
CID 3792861
3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(3-ethoxy-4-hydroxyphenyl)-1,3-thiazinan-4-one
CID 3701374
1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-3-methylpyrrolidine-2,5-dione
CID 134149165

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(dimethylamino)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazolidin-4-one?
The IUPAC name of 2-[2-chloro-4-(dimethylamino)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazolidin-4-one (CID 3822103) is 2-[2-chloro-4-(dimethylamino)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-[2-chloro-4-(dimethylamino)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazolidin-4-one?
The canonical SMILES for 2-[2-chloro-4-(dimethylamino)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazolidin-4-one is CN(C)Cc1ccc(CSCCN2C(=O)CSC2c2ccc(N(C)C)cc2Cl)o1.
What is the InChIKey of 2-[2-chloro-4-(dimethylamino)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazolidin-4-one?
The InChIKey is FWGNMWLXDNEDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O2S2/c1-23(2)12-16-6-7-17(27-16)13-28-10-9-25-20(26)14-29-21(25)18-8-5-15(24(3)4)11-19(18)22/h5-8,11,21H,9-10,12-14H2,1-4H3.
What are the key properties of 2-[2-chloro-4-(dimethylamino)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazolidin-4-one?
2-[2-chloro-4-(dimethylamino)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazolidin-4-one has a molecular weight of 454.06 g/mol, XLogP of 4.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(dimethylamino)phenyl]-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazolidin-4-one is sourced from PubChem (CID 3822103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).