3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione

C7H5ClN2O2S2 — CID 1485443

IUPAC3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1Cc1cnc(Cl)s1
InChIInChI=1S/C7H5ClN2O2S2/c8-6-9-1-4(14-6)2-10-5(11)3-13-7(10)12/h1H,2-3H2
InChIKeyDEMRFTRTADBXOE-UHFFFAOYSA-N
MW248.72 g/mol
LogP1.99
Rot. Bonds2

About 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione

3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 1485443) has the molecular formula C7H5ClN2O2S2 and a molecular weight of 248.72 g/mol. Its IUPAC name is 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID1485443
Molecular FormulaC7H5ClN2O2S2
Molecular Weight248.72 g/mol
Exact Mass247.95
IUPAC Name3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1CSC(=O)N1Cc1cnc(Cl)s1
InChIInChI=1S/C7H5ClN2O2S2/c8-6-9-1-4(14-6)2-10-5(11)3-13-7(10)12/h1H,2-3H2
InChIKeyDEMRFTRTADBXOE-UHFFFAOYSA-N
XLogP1.99
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione (CID 1485443) is 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione is O=C1CSC(=O)N1Cc1cnc(Cl)s1.
What is the InChIKey of 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is DEMRFTRTADBXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2O2S2/c8-6-9-1-4(14-6)2-10-5(11)3-13-7(10)12/h1H,2-3H2.
What are the key properties of 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione?
3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 248.72 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1485443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).