[3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] cyclopropanecarboxylate

C14H10ClNO4S — CID 137405385

IUPAC[3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] cyclopropanecarboxylate
SMILESO=C1NC(=O)C(=Cc2ccc(OC(=O)C3CC3)cc2Cl)S1
InChIInChI=1S/C14H10ClNO4S/c15-10-6-9(20-13(18)7-1-2-7)4-3-8(10)5-11-12(17)16-14(19)21-11/h3-7H,1-2H2,(H,16,17,19)
InChIKeyZEPGBVUQWFTDCE-UHFFFAOYSA-N
MW323.76 g/mol
LogP2.98
Rot. Bonds3

About [3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] cyclopropanecarboxylate

[3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] cyclopropanecarboxylate (PubChem CID 137405385) has the molecular formula C14H10ClNO4S and a molecular weight of 323.76 g/mol. Its IUPAC name is [3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] cyclopropanecarboxylate
PubChem CID137405385
Molecular FormulaC14H10ClNO4S
Molecular Weight323.76 g/mol
Exact Mass323.00
IUPAC Name[3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] cyclopropanecarboxylate
SMILESO=C1NC(=O)C(=Cc2ccc(OC(=O)C3CC3)cc2Cl)S1
InChIInChI=1S/C14H10ClNO4S/c15-10-6-9(20-13(18)7-1-2-7)4-3-8(10)5-11-12(17)16-14(19)21-11/h3-7H,1-2H2,(H,16,17,19)
InChIKeyZEPGBVUQWFTDCE-UHFFFAOYSA-N
XLogP2.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.76
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] propanoate
CID 157303790
5-[(2-chloro-4-phenoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 141153634
[3-chloro-4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 3-cyclohepta-2,4-dien-1-ylpropanoate
CID 130223069
[3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] 5-phenylpentanoate
CID 137405364
5-[[2-chloro-4-(2-phenylethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75216603
(5E)-5-[[2-chloro-4-(1-phenylbutoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87224671
[5-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] cyclobutanecarboxylate
CID 146026444
[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] cyclobutanecarboxylate
CID 137405363
(5Z)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6026022
5-[(5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 3096058
5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2844239
(5Z)-5-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1379615

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] cyclopropanecarboxylate?
The IUPAC name of [3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] cyclopropanecarboxylate (CID 137405385) is [3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] cyclopropanecarboxylate?
The canonical SMILES for [3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] cyclopropanecarboxylate is O=C1NC(=O)C(=Cc2ccc(OC(=O)C3CC3)cc2Cl)S1.
What is the InChIKey of [3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] cyclopropanecarboxylate?
The InChIKey is ZEPGBVUQWFTDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO4S/c15-10-6-9(20-13(18)7-1-2-7)4-3-8(10)5-11-12(17)16-14(19)21-11/h3-7H,1-2H2,(H,16,17,19).
What are the key properties of [3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] cyclopropanecarboxylate?
[3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] cyclopropanecarboxylate has a molecular weight of 323.76 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 137405385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).