(5Z)-5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C18H17N3O3S2 — CID 10810266

IUPAC(5Z)-5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OC[C@@H]3CCCN3c3nccs3)cc2)S1
InChIInChI=1S/C18H17N3O3S2/c22-16-15(26-18(23)20-16)10-12-3-5-14(6-4-12)24-11-13-2-1-8-21(13)17-19-7-9-25-17/h3-7,9-10,13H,1-2,8,11H2,(H,20,22,23)/b15-10-/t13-/m0/s1
InChIKeyKJTXRQPOEMWOPK-OJNRTJSBSA-N
MW387.49 g/mol
LogP3.51
Rot. Bonds5

About (5Z)-5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 10810266) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is (5Z)-5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID10810266
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name(5Z)-5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C/c2ccc(OC[C@@H]3CCCN3c3nccs3)cc2)S1
InChIInChI=1S/C18H17N3O3S2/c22-16-15(26-18(23)20-16)10-12-3-5-14(6-4-12)24-11-13-2-1-8-21(13)17-19-7-9-25-17/h3-7,9-10,13H,1-2,8,11H2,(H,20,22,23)/b15-10-/t13-/m0/s1
InChIKeyKJTXRQPOEMWOPK-OJNRTJSBSA-N
XLogP3.51
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 10810266) is (5Z)-5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccc(OC[C@@H]3CCCN3c3nccs3)cc2)S1.
What is the InChIKey of (5Z)-5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is KJTXRQPOEMWOPK-OJNRTJSBSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c22-16-15(26-18(23)20-16)10-12-3-5-14(6-4-12)24-11-13-2-1-8-21(13)17-19-7-9-25-17/h3-7,9-10,13H,1-2,8,11H2,(H,20,22,23)/b15-10-/t13-/m0/s1.
What are the key properties of (5Z)-5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 387.49 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[[(2S)-1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10810266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).