(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

C18H12ClNO4S — CID 6504919

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc3c(c2)OCO3)C(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C18H12ClNO4S/c19-13-4-2-1-3-12(13)9-20-17(21)16(25-18(20)22)8-11-5-6-14-15(7-11)24-10-23-14/h1-8H,9-10H2/b16-8-
InChIKeyXSPMYTVVBYTOON-PXNMLYILSA-N
MW373.82 g/mol
LogP4.31
Rot. Bonds3

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 6504919) has the molecular formula C18H12ClNO4S and a molecular weight of 373.82 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
PubChem CID6504919
Molecular FormulaC18H12ClNO4S
Molecular Weight373.82 g/mol
Exact Mass373.02
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc3c(c2)OCO3)C(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C18H12ClNO4S/c19-13-4-2-1-3-12(13)9-20-17(21)16(25-18(20)22)8-11-5-6-14-15(7-11)24-10-23-14/h1-8H,9-10H2/b16-8-
InChIKeyXSPMYTVVBYTOON-PXNMLYILSA-N
XLogP4.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668066
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124640707
2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-chlorophenyl)acetamide
CID 126239754
(5Z)-3-(anilinomethyl)-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 5374584
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-ethyl-1,3-thiazolidine-2,4-dione
CID 2202203
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[(3,4-dihydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124668472
5-(1,3-benzodioxol-5-ylmethylidene)-3-[(4-chloroanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 3649915
(5E)-5-[(3-bromophenyl)methylidene]-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124663366
(5E)-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124640711
(5E)-5-[(3-bromo-4-fluorophenyl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668018
(5Z)-3-[(2-chlorophenyl)methyl]-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1346735
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2,2-diphenylacetamide
CID 2675558

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione (CID 6504919) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc3c(c2)OCO3)C(=O)N1Cc1ccccc1Cl.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is XSPMYTVVBYTOON-PXNMLYILSA-N. The full InChI is InChI=1S/C18H12ClNO4S/c19-13-4-2-1-3-12(13)9-20-17(21)16(25-18(20)22)8-11-5-6-14-15(7-11)24-10-23-14/h1-8H,9-10H2/b16-8-.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 373.82 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-3-[(2-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 6504919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).