5-[4-chloro-2-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid

C21H17ClN2O4S — CID 91688366

IUPAC5-[4-chloro-2-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
SMILESCCc1ccc(C(=O)NC(=S)Nc2cc(Cl)ccc2-c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C21H17ClN2O4S/c1-2-12-3-5-13(6-4-12)19(25)24-21(29)23-16-11-14(22)7-8-15(16)17-9-10-18(28-17)20(26)27/h3-11H,2H2,1H3,(H,26,27)(H2,23,24,25,29)
InChIKeyITUTUPLLEGZROH-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.99
Rot. Bonds5

About 5-[4-chloro-2-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid

5-[4-chloro-2-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid (PubChem CID 91688366) has the molecular formula C21H17ClN2O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is 5-[4-chloro-2-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-chloro-2-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
PubChem CID91688366
Molecular FormulaC21H17ClN2O4S
Molecular Weight428.90 g/mol
Exact Mass428.06
IUPAC Name5-[4-chloro-2-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
SMILESCCc1ccc(C(=O)NC(=S)Nc2cc(Cl)ccc2-c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C21H17ClN2O4S/c1-2-12-3-5-13(6-4-12)19(25)24-21(29)23-16-11-14(22)7-8-15(16)17-9-10-18(28-17)20(26)27/h3-11H,2H2,1H3,(H,26,27)(H2,23,24,25,29)
InChIKeyITUTUPLLEGZROH-UHFFFAOYSA-N
XLogP4.99
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-bromo-4-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688408
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099861
5-[2-[(4-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688353
N-[(4-chloro-2-ethylphenyl)carbamothioyl]benzamide
CID 21314078
5-[5-[(4-ethylbenzoyl)amino]-2-methylphenyl]furan-2-carboxylic acid
CID 91688493
5-[2-(hexanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid
CID 91687758
5-[2-(2,2-dimethylpropanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid
CID 91687763
N-[(2,4-dimethylphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099918
5-(2,4-dichlorophenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 22777171
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17115679
N-(2-carbamothioyl-5-chlorophenyl)-4-ethylbenzamide
CID 64916815
5-(2-benzamido-4-methylphenyl)furan-2-carboxylic acid
CID 91688574

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-chloro-2-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid (CID 91688366) is 5-[4-chloro-2-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-chloro-2-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-chloro-2-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid is CCc1ccc(C(=O)NC(=S)Nc2cc(Cl)ccc2-c2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[4-chloro-2-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid?
The InChIKey is ITUTUPLLEGZROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4S/c1-2-12-3-5-13(6-4-12)19(25)24-21(29)23-16-11-14(22)7-8-15(16)17-9-10-18(28-17)20(26)27/h3-11H,2H2,1H3,(H,26,27)(H2,23,24,25,29).
What are the key properties of 5-[4-chloro-2-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid?
5-[4-chloro-2-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid has a molecular weight of 428.90 g/mol, XLogP of 4.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-2-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 91688366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).