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

C23H16Cl2N6O2S2 — CID 4618528

IUPAC5-(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
SMILESCc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=S)NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1
InChIInChI=1S/C23H16Cl2N6O2S2/c1-11-10-13(21-30-31-12(2)28-29-23(31)35-21)6-7-16(11)26-22(34)27-20(32)18-9-8-17(33-18)14-4-3-5-15(24)19(14)25/h3-10H,1-2H3,(H2,26,27,32,34)
InChIKeyBPELMSADMFIHTL-UHFFFAOYSA-N
MW543.46 g/mol
LogP6.16
Rot. Bonds4

About 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

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 (PubChem CID 4618528) has the molecular formula C23H16Cl2N6O2S2 and a molecular weight of 543.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID4618528
Molecular FormulaC23H16Cl2N6O2S2
Molecular Weight543.46 g/mol
Exact Mass542.02
IUPAC Name5-(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
SMILESCc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=S)NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1
InChIInChI=1S/C23H16Cl2N6O2S2/c1-11-10-13(21-30-31-12(2)28-29-23(31)35-21)6-7-16(11)26-22(34)27-20(32)18-9-8-17(33-18)14-4-3-5-15(24)19(14)25/h3-10H,1-2H3,(H2,26,27,32,34)
InChIKeyBPELMSADMFIHTL-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-(2,3-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 with MolForge

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Related Compounds

5-(4-bromophenyl)-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 4575287
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-(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
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
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
5-(3-chloro-4-methylphenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115807
3-chloro-4-methoxy-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3504696
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide
CID 5114810
5-bromo-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3970551
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
CID 17116671
5-chloro-N-[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]naphthalene-1-carboxamide
CID 4673996
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=S)NC(=O)c1ccc(-c2cccc(Cl)c2Cl)o1.
What is the InChIKey of 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?
The InChIKey is BPELMSADMFIHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N6O2S2/c1-11-10-13(21-30-31-12(2)28-29-23(31)35-21)6-7-16(11)26-22(34)27-20(32)18-9-8-17(33-18)14-4-3-5-15(24)19(14)25/h3-10H,1-2H3,(H2,26,27,32,34).
What are the key properties of 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?
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 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-(2,3-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 is sourced from PubChem (CID 4618528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).