5-(3-chlorophenyl)-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide

C27H22ClN5O2S — CID 17115239

IUPAC5-(3-chlorophenyl)-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide
SMILESCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(-c5cccc(Cl)c5)o4)cc3n2)cc1
InChIInChI=1S/C27H22ClN5O2S/c1-3-17-7-9-20(10-8-17)33-31-22-13-16(2)21(15-23(22)32-33)29-27(36)30-26(34)25-12-11-24(35-25)18-5-4-6-19(28)14-18/h4-15H,3H2,1-2H3,(H2,29,30,34,36)
InChIKeyBHSZXMARZUTLKD-UHFFFAOYSA-N
MW516.03 g/mol
LogP6.33
Rot. Bonds5

About 5-(3-chlorophenyl)-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide

5-(3-chlorophenyl)-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide (PubChem CID 17115239) has the molecular formula C27H22ClN5O2S and a molecular weight of 516.03 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3-chlorophenyl)-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide
PubChem CID17115239
Molecular FormulaC27H22ClN5O2S
Molecular Weight516.03 g/mol
Exact Mass515.12
IUPAC Name5-(3-chlorophenyl)-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide
SMILESCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(-c5cccc(Cl)c5)o4)cc3n2)cc1
InChIInChI=1S/C27H22ClN5O2S/c1-3-17-7-9-20(10-8-17)33-31-22-13-16(2)21(15-23(22)32-33)29-27(36)30-26(34)25-12-11-24(35-25)18-5-4-6-19(28)14-18/h4-15H,3H2,1-2H3,(H2,29,30,34,36)
InChIKeyBHSZXMARZUTLKD-UHFFFAOYSA-N
XLogP6.33
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.03
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17104671
2,4-dichloro-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]benzamide
CID 17115214
N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17314404
N-[[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 5030952
N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17315299
N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-4-methylbenzamide
CID 22779110
5-(3-chlorophenyl)-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 17104871
5-(2,3-dichlorophenyl)-N-[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]furan-2-carboxamide
CID 17117300
N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17115229
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17316976
5-(3-chlorophenyl)-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3306079
5-(3-chlorophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 4635786

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(3-chlorophenyl)-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide (CID 17115239) is 5-(3-chlorophenyl)-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(3-chlorophenyl)-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(3-chlorophenyl)-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide is CCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccc(-c5cccc(Cl)c5)o4)cc3n2)cc1.
What is the InChIKey of 5-(3-chlorophenyl)-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide?
The InChIKey is BHSZXMARZUTLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O2S/c1-3-17-7-9-20(10-8-17)33-31-22-13-16(2)21(15-23(22)32-33)29-27(36)30-26(34)25-12-11-24(35-25)18-5-4-6-19(28)14-18/h4-15H,3H2,1-2H3,(H2,29,30,34,36).
What are the key properties of 5-(3-chlorophenyl)-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide?
5-(3-chlorophenyl)-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide has a molecular weight of 516.03 g/mol, XLogP of 6.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17115239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).