5-(2,4-dichlorophenyl)-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide

C23H16Cl2N6O2S2 — CID 17314437

IUPAC5-(2,4-dichlorophenyl)-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESCc1c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)cccc1-c1nn2c(C)nnc2s1
InChIInChI=1S/C23H16Cl2N6O2S2/c1-11-14(21-30-31-12(2)28-29-23(31)35-21)4-3-5-17(11)26-22(34)27-20(32)19-9-8-18(33-19)15-7-6-13(24)10-16(15)25/h3-10H,1-2H3,(H2,26,27,32,34)
InChIKeyAHFRZMPHSQSJBH-UHFFFAOYSA-N
MW543.46 g/mol
LogP6.16
Rot. Bonds4

About 5-(2,4-dichlorophenyl)-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide

5-(2,4-dichlorophenyl)-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17314437) has the molecular formula C23H16Cl2N6O2S2 and a molecular weight of 543.46 g/mol. Its IUPAC name is 5-(2,4-dichlorophenyl)-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(2,4-dichlorophenyl)-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID17314437
Molecular FormulaC23H16Cl2N6O2S2
Molecular Weight543.46 g/mol
Exact Mass542.02
IUPAC Name5-(2,4-dichlorophenyl)-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESCc1c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)cccc1-c1nn2c(C)nnc2s1
InChIInChI=1S/C23H16Cl2N6O2S2/c1-11-14(21-30-31-12(2)28-29-23(31)35-21)4-3-5-17(11)26-22(34)27-20(32)19-9-8-18(33-19)15-7-6-13(24)10-16(15)25/h3-10H,1-2H3,(H2,26,27,32,34)
InChIKeyAHFRZMPHSQSJBH-UHFFFAOYSA-N
XLogP6.16
TPSA97.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.46
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(2,4-dichlorophenyl)-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide with MolForge

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Related Compounds

5-(2,3-dichlorophenyl)-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4618528
3,6-dichloro-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17315292
5-(4-bromophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17314306
2-(4-chlorophenyl)-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide
CID 17103165
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
3-iodo-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 17314244
N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17103132
2-chloro-4-methyl-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 17102937
5-(2,5-dichlorophenyl)-N-[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]furan-2-carboxamide
CID 5141690
5-(2,5-dichlorophenyl)-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 17314331
N-[[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17314404
5-(2,4-dichlorophenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 22777171

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichlorophenyl)-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(2,4-dichlorophenyl)-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide (CID 17314437) is 5-(2,4-dichlorophenyl)-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(2,4-dichlorophenyl)-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(2,4-dichlorophenyl)-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide is Cc1c(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)cccc1-c1nn2c(C)nnc2s1.
What is the InChIKey of 5-(2,4-dichlorophenyl)-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is AHFRZMPHSQSJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N6O2S2/c1-11-14(21-30-31-12(2)28-29-23(31)35-21)4-3-5-17(11)26-22(34)27-20(32)19-9-8-18(33-19)15-7-6-13(24)10-16(15)25/h3-10H,1-2H3,(H2,26,27,32,34).
What are the key properties of 5-(2,4-dichlorophenyl)-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide?
5-(2,4-dichlorophenyl)-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 543.46 g/mol, XLogP of 6.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichlorophenyl)-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17314437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).