2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid

C21H17ClN2O4S — CID 3251427

IUPAC2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(C(=O)O)c(Cl)c3)o2)cc1C
InChIInChI=1S/C21H17ClN2O4S/c1-11-3-4-13(9-12(11)2)17-7-8-18(28-17)19(25)24-21(29)23-14-5-6-15(20(26)27)16(22)10-14/h3-10H,1-2H3,(H,26,27)(H2,23,24,25,29)
InChIKeySZHXHNFERVVMFA-UHFFFAOYSA-N
MW428.90 g/mol
LogP5.04
Rot. Bonds4

About 2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid

2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid (PubChem CID 3251427) has the molecular formula C21H17ClN2O4S and a molecular weight of 428.90 g/mol. Its IUPAC name is 2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
PubChem CID3251427
Molecular FormulaC21H17ClN2O4S
Molecular Weight428.90 g/mol
Exact Mass428.06
IUPAC Name2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(C(=O)O)c(Cl)c3)o2)cc1C
InChIInChI=1S/C21H17ClN2O4S/c1-11-3-4-13(9-12(11)2)17-7-8-18(28-17)19(25)24-21(29)23-14-5-6-15(20(26)27)16(22)10-14/h3-10H,1-2H3,(H,26,27)(H2,23,24,25,29)
InChIKeySZHXHNFERVVMFA-UHFFFAOYSA-N
XLogP5.04
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.90
LogP ≤ 55.04
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

N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3913723
3-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
CID 5021746
5-(3,4-dimethylphenyl)-N-[(3-fluorophenyl)carbamothioyl]furan-2-carboxamide
CID 3450386
N-[[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 5026991
N-[(3-chloro-4-methylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5174614
3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid
CID 22778933
5-(3,4-dimethylphenyl)-N-[(4-ethoxyphenyl)carbamothioyl]furan-2-carboxamide
CID 3942055
N-[[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3903010
ethyl 4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoate
CID 3371575
N-[(5-chloro-2-methoxyphenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3511927
N-(4-chlorophenyl)-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 4031207
5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 5097661

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid?
The IUPAC name of 2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid (CID 3251427) is 2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid is Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3ccc(C(=O)O)c(Cl)c3)o2)cc1C.
What is the InChIKey of 2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid?
The InChIKey is SZHXHNFERVVMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4S/c1-11-3-4-13(9-12(11)2)17-7-8-18(28-17)19(25)24-21(29)23-14-5-6-15(20(26)27)16(22)10-14/h3-10H,1-2H3,(H,26,27)(H2,23,24,25,29).
What are the key properties of 2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid?
2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid has a molecular weight of 428.90 g/mol, XLogP of 5.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 3251427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).