(5Z)-5-[[3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C18H19ClF3N3O3S — CID 44608517

IUPAC(5Z)-5-[[3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2cc(C(F)(F)F)cc(Cl)c2N2CCCN(CCO)CC2)S1
InChIInChI=1S/C18H19ClF3N3O3S/c19-13-10-12(18(20,21)22)8-11(9-14-16(27)23-17(28)29-14)15(13)25-3-1-2-24(4-5-25)6-7-26/h8-10,26H,1-7H2,(H,23,27,28)/b14-9-
InChIKeyRLUWZNJWIKLKCP-ZROIWOOFSA-N
MW449.88 g/mol
LogP3.19
Rot. Bonds4

About (5Z)-5-[[3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 44608517) has the molecular formula C18H19ClF3N3O3S and a molecular weight of 449.88 g/mol. Its IUPAC name is (5Z)-5-[[3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID44608517
Molecular FormulaC18H19ClF3N3O3S
Molecular Weight449.88 g/mol
Exact Mass449.08
IUPAC Name(5Z)-5-[[3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2cc(C(F)(F)F)cc(Cl)c2N2CCCN(CCO)CC2)S1
InChIInChI=1S/C18H19ClF3N3O3S/c19-13-10-12(18(20,21)22)8-11(9-14-16(27)23-17(28)29-14)15(13)25-3-1-2-24(4-5-25)6-7-26/h8-10,26H,1-7H2,(H,23,27,28)/b14-9-
InChIKeyRLUWZNJWIKLKCP-ZROIWOOFSA-N
XLogP3.19
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.88
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

5-[[3-chloro-2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75081228
5-[[3-chloro-2-[4-(2-hydroxyethyl)piperidin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75081093
(5Z)-5-[[3-chloro-2-(1,4-diazepan-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 58423131
5-[[3-chloro-2-[4-(4-fluorophenyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 76782366
(5Z)-5-[[3-chloro-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 44610259
(5E)-5-[[2-[(3R)-3-aminopiperidin-1-yl]-3-chloro-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87262270
5-[[2-[(3S)-3-aminopiperidin-1-yl]-3-chloro-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87386560
5-[[2-(4-tert-butylpiperazin-1-yl)-3-chloro-5-(1,1-difluoroethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 90863682
(5Z)-5-[[3-chloro-5-(1,1-difluoroethyl)-2-(4-morpholin-4-ylpiperidin-1-yl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 89110198
5-[[3-chloro-5-(1,1-difluoroethyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 91131325
2-[4-[3-tert-butyl-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol
CID 59774719
(5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87386998

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 44608517) is (5Z)-5-[[3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2cc(C(F)(F)F)cc(Cl)c2N2CCCN(CCO)CC2)S1.
What is the InChIKey of (5Z)-5-[[3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is RLUWZNJWIKLKCP-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H19ClF3N3O3S/c19-13-10-12(18(20,21)22)8-11(9-14-16(27)23-17(28)29-14)15(13)25-3-1-2-24(4-5-25)6-7-26/h8-10,26H,1-7H2,(H,23,27,28)/b14-9-.
What are the key properties of (5Z)-5-[[3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 449.88 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-chloro-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 44608517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).