2-chloro-5-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid

C18H10ClNO5S — CID 2264379

IUPAC2-chloro-5-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESC#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C1=O
InChIInChI=1S/C18H10ClNO5S/c1-2-7-20-16(21)15(26-18(20)24)9-11-4-6-14(25-11)10-3-5-13(19)12(8-10)17(22)23/h1,3-6,8-9H,7H2,(H,22,23)/b15-9-
InChIKeyYHCXZZZOBKHLPP-DHDCSXOGSA-N
MW387.80 g/mol
LogP3.97
Rot. Bonds4

About 2-chloro-5-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid

2-chloro-5-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 2264379) has the molecular formula C18H10ClNO5S and a molecular weight of 387.80 g/mol. Its IUPAC name is 2-chloro-5-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID2264379
Molecular FormulaC18H10ClNO5S
Molecular Weight387.80 g/mol
Exact Mass387.00
IUPAC Name2-chloro-5-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESC#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C1=O
InChIInChI=1S/C18H10ClNO5S/c1-2-7-20-16(21)15(26-18(20)24)9-11-4-6-14(25-11)10-3-5-13(19)12(8-10)17(22)23/h1,3-6,8-9H,7H2,(H,22,23)/b15-9-
InChIKeyYHCXZZZOBKHLPP-DHDCSXOGSA-N
XLogP3.97
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.80
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_G(7)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Claficapavir
CID 1286537
(E)-3-(5((5-(4-Chlorophenyl)furan-2-YL)methylene)-4-oxo-2-thioxothiazolidin-3-YL)propanoic acid
CID 1286536
2-((5Z)-5-((5-(2-chloro-5-(trifluoromethyl)phenyl)furan-2-yl)methylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid
CID 5827835
3-(5-{[(5E)-3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid
CID 2256566
2-chloro-5-(5-{(Z)-[4-oxo-3-(2-phenylethyl)-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid
CID 2277040
4E2RCat
CID 2287236
2-chloro-4-(5-{[(5Z)-4-oxo-3-(prop-2-en-1-yl)-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid
CID 2276735
2-[(5Z)-5-({5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl}methylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 6539642
{5-[5-(4-Chloro-phenyl)-furan-2-ylmethylene]-4-oxo-2-thioxo-thiazolidin-3-yl}-acetic acid
CID 1204544
3-(5-{[5-(2-Chlorophenyl)-2-furyl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)propanoic acid
CID 1205717
3-[(5Z)-5-{[5-(2,4-Dichlorophenyl)furan-2-YL]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-YL]propanoic acid
CID 1367267
6-(5-{[5-(2-Chlorophenyl)(2-furyl)]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)hexanoic acid
CID 1589300

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (CID 2264379) is 2-chloro-5-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is C#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C1=O.
What is the InChIKey of 2-chloro-5-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is YHCXZZZOBKHLPP-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H10ClNO5S/c1-2-7-20-16(21)15(26-18(20)24)9-11-4-6-14(25-11)10-3-5-13(19)12(8-10)17(22)23/h1,3-6,8-9H,7H2,(H,22,23)/b15-9-.
What are the key properties of 2-chloro-5-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
2-chloro-5-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 387.80 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 2264379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).