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

C18H12ClNO4S2 — CID 2276735

IUPAC2-chloro-4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESC=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)SC1=S
InChIInChI=1S/C18H12ClNO4S2/c1-2-7-20-16(21)15(26-18(20)25)9-11-4-6-14(24-11)10-3-5-12(17(22)23)13(19)8-10/h2-6,8-9H,1,7H2,(H,22,23)/b15-9-
InChIKeyHKDQWCANOYDCNR-DHDCSXOGSA-N
MW405.88 g/mol
LogP4.69
Rot. Bonds5

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

2-chloro-4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (PubChem CID 2276735) has the molecular formula C18H12ClNO4S2 and a molecular weight of 405.88 g/mol. Its IUPAC name is 2-chloro-4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
PubChem CID2276735
Molecular FormulaC18H12ClNO4S2
Molecular Weight405.88 g/mol
Exact Mass404.99
IUPAC Name2-chloro-4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
SMILESC=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)SC1=S
InChIInChI=1S/C18H12ClNO4S2/c1-2-7-20-16(21)15(26-18(20)25)9-11-4-6-14(24-11)10-3-5-12(17(22)23)13(19)8-10/h2-6,8-9H,1,7H2,(H,22,23)/b15-9-
InChIKeyHKDQWCANOYDCNR-DHDCSXOGSA-N
XLogP4.69
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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
4-(5-(((5Z)-3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl)furan-2-yl)benzoic acid
CID 5342077
(5-{[5-(3,4-Dichlorophenyl)-2-furyl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-YL)acetic acid
CID 1713267
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
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
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
Sortin2
CID 2274131
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
2-[(5Z)-5-{[5-(3,4-dichlorophenyl)furan-2-yl]methylidene}-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 6539650
5-((5-(3-Chloro-4-methylphenyl)furan-2-yl)methylene)-3-methyl-2-thioxothiazolidin-4-one
CID 1252780

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 2-chloro-4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid (CID 2276735) is 2-chloro-4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)SC1=S.
What is the InChIKey of 2-chloro-4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
The InChIKey is HKDQWCANOYDCNR-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H12ClNO4S2/c1-2-7-20-16(21)15(26-18(20)25)9-11-4-6-14(24-11)10-3-5-12(17(22)23)13(19)8-10/h2-6,8-9H,1,7H2,(H,22,23)/b15-9-.
What are the key properties of 2-chloro-4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid?
2-chloro-4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid has a molecular weight of 405.88 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[5-[(Z)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 2276735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).