4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid

C22H14ClNO5S2 — CID 91799340

IUPAC4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(-c2ccc(/C=C3\SC(=S)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1O
InChIInChI=1S/C22H14ClNO5S2/c23-14-4-1-12(2-5-14)11-24-20(26)19(31-22(24)30)10-15-6-8-18(29-15)13-3-7-16(21(27)28)17(25)9-13/h1-10,25H,11H2,(H,27,28)/b19-10-
InChIKeyKFVPVTYVDJMFKG-GRSHGNNSSA-N
MW471.94 g/mol
LogP5.41
Rot. Bonds5

About 4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid

4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid (PubChem CID 91799340) has the molecular formula C22H14ClNO5S2 and a molecular weight of 471.94 g/mol. Its IUPAC name is 4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid
PubChem CID91799340
Molecular FormulaC22H14ClNO5S2
Molecular Weight471.94 g/mol
Exact Mass471.00
IUPAC Name4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(-c2ccc(/C=C3\SC(=S)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1O
InChIInChI=1S/C22H14ClNO5S2/c23-14-4-1-12(2-5-14)11-24-20(26)19(31-22(24)30)10-15-6-8-18(29-15)13-3-7-16(21(27)28)17(25)9-13/h1-10,25H,11H2,(H,27,28)/b19-10-
InChIKeyKFVPVTYVDJMFKG-GRSHGNNSSA-N
XLogP5.41
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.94
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid (CID 91799340) is 4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid is O=C(O)c1ccc(-c2ccc(/C=C3\SC(=S)N(Cc4ccc(Cl)cc4)C3=O)o2)cc1O.
What is the InChIKey of 4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid?
The InChIKey is KFVPVTYVDJMFKG-GRSHGNNSSA-N. The full InChI is InChI=1S/C22H14ClNO5S2/c23-14-4-1-12(2-5-14)11-24-20(26)19(31-22(24)30)10-15-6-8-18(29-15)13-3-7-16(21(27)28)17(25)9-13/h1-10,25H,11H2,(H,27,28)/b19-10-.
What are the key properties of 4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid?
4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid has a molecular weight of 471.94 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-[3-[(4-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 91799340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).