5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzenecarbothioyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid

C29H18Cl3N3O5S — CID 72551604

IUPAC5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzenecarbothioyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CNC(=S)c3ccc(-c4ccc(C(=O)O)o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C29H18Cl3N3O5S/c30-20-8-6-18(12-22(20)32)35-24(13-23(34-35)28(36)37)16-3-1-15(2-4-16)14-33-27(41)19-7-5-17(11-21(19)31)25-9-10-26(40-25)29(38)39/h1-13H,14H2,(H,33,41)(H,36,37)(H,38,39)
InChIKeyRSWLTGWUCSWTHA-UHFFFAOYSA-N
MW626.91 g/mol
LogP7.62
Rot. Bonds8

About 5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzenecarbothioyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid

5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzenecarbothioyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (PubChem CID 72551604) has the molecular formula C29H18Cl3N3O5S and a molecular weight of 626.91 g/mol. Its IUPAC name is 5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzenecarbothioyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzenecarbothioyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
PubChem CID72551604
Molecular FormulaC29H18Cl3N3O5S
Molecular Weight626.91 g/mol
Exact Mass625.00
IUPAC Name5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzenecarbothioyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CNC(=S)c3ccc(-c4ccc(C(=O)O)o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C29H18Cl3N3O5S/c30-20-8-6-18(12-22(20)32)35-24(13-23(34-35)28(36)37)16-3-1-15(2-4-16)14-33-27(41)19-7-5-17(11-21(19)31)25-9-10-26(40-25)29(38)39/h1-13H,14H2,(H,33,41)(H,36,37)(H,38,39)
InChIKeyRSWLTGWUCSWTHA-UHFFFAOYSA-N
XLogP7.62
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.91
LogP ≤ 57.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzenecarbothioyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzenecarbothioyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid (CID 72551604) is 5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzenecarbothioyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzenecarbothioyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzenecarbothioyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is O=C(O)c1cc(-c2ccc(CNC(=S)c3ccc(-c4ccc(C(=O)O)o4)cc3Cl)cc2)n(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzenecarbothioyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
The InChIKey is RSWLTGWUCSWTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18Cl3N3O5S/c30-20-8-6-18(12-22(20)32)35-24(13-23(34-35)28(36)37)16-3-1-15(2-4-16)14-33-27(41)19-7-5-17(11-21(19)31)25-9-10-26(40-25)29(38)39/h1-13H,14H2,(H,33,41)(H,36,37)(H,38,39).
What are the key properties of 5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzenecarbothioyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid?
5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzenecarbothioyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid has a molecular weight of 626.91 g/mol, XLogP of 7.62, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[[4-(5-carboxyfuran-2-yl)-2-chlorobenzenecarbothioyl]amino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 72551604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).