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

C20H15ClN2O4S — CID 91688438

IUPAC5-[2-chloro-5-[(2-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2ccc(C(=O)O)o2)c1
InChIInChI=1S/C20H15ClN2O4S/c1-11-4-2-3-5-13(11)18(24)23-20(28)22-12-6-7-15(21)14(10-12)16-8-9-17(27-16)19(25)26/h2-10H,1H3,(H,25,26)(H2,22,23,24,28)
InChIKeyXQFNYBXKRACUDW-UHFFFAOYSA-N
MW414.87 g/mol
LogP4.73
Rot. Bonds4

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

5-[2-chloro-5-[(2-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid (PubChem CID 91688438) has the molecular formula C20H15ClN2O4S and a molecular weight of 414.87 g/mol. Its IUPAC name is 5-[2-chloro-5-[(2-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-chloro-5-[(2-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
PubChem CID91688438
Molecular FormulaC20H15ClN2O4S
Molecular Weight414.87 g/mol
Exact Mass414.04
IUPAC Name5-[2-chloro-5-[(2-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2ccc(C(=O)O)o2)c1
InChIInChI=1S/C20H15ClN2O4S/c1-11-4-2-3-5-13(11)18(24)23-20(28)22-12-6-7-15(21)14(10-12)16-8-9-17(27-16)19(25)26/h2-10H,1H3,(H,25,26)(H2,22,23,24,28)
InChIKeyXQFNYBXKRACUDW-UHFFFAOYSA-N
XLogP4.73
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 54.73
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-(2,3-dichlorophenyl)-N-[[3-[(2-methylbenzoyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 4010622
N-[[3-(1,3-benzoxazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-methylbenzamide
CID 1139490
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-2-methylbenzamide
CID 886248
5-[2-chloro-5-(2-methylpropanoylamino)phenyl]furan-2-carboxylic acid
CID 91688008
N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17317119
5-(2,4-dichlorophenyl)-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 17317855
2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
CID 3251427
5-bromo-N-[[4-chloro-3-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 28688461
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 3958836
2-methyl-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 1139481
N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 3906936
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 21170409

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-5-[(2-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[2-chloro-5-[(2-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid (CID 91688438) is 5-[2-chloro-5-[(2-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[2-chloro-5-[(2-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[2-chloro-5-[(2-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid is Cc1ccccc1C(=O)NC(=S)Nc1ccc(Cl)c(-c2ccc(C(=O)O)o2)c1.
What is the InChIKey of 5-[2-chloro-5-[(2-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid?
The InChIKey is XQFNYBXKRACUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O4S/c1-11-4-2-3-5-13(11)18(24)23-20(28)22-12-6-7-15(21)14(10-12)16-8-9-17(27-16)19(25)26/h2-10H,1H3,(H,25,26)(H2,22,23,24,28).
What are the key properties of 5-[2-chloro-5-[(2-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid?
5-[2-chloro-5-[(2-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid has a molecular weight of 414.87 g/mol, XLogP of 4.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-5-[(2-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 91688438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).