(E)-N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide

C24H19Cl2N5O2S2 — CID 17317307

IUPAC(E)-N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1
InChIInChI=1S/C24H19Cl2N5O2S2/c1-15-28-29-24(35-14-16-6-3-2-4-7-16)31(15)30-23(34)27-21(32)13-11-17-10-12-20(33-17)18-8-5-9-19(25)22(18)26/h2-13H,14H2,1H3,(H2,27,30,32,34)/b13-11+
InChIKeyMROJEBOYTIDYSE-ACCUITESSA-N
MW544.49 g/mol
LogP6.10
Rot. Bonds7

About (E)-N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide

(E)-N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17317307) has the molecular formula C24H19Cl2N5O2S2 and a molecular weight of 544.49 g/mol. Its IUPAC name is (E)-N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID17317307
Molecular FormulaC24H19Cl2N5O2S2
Molecular Weight544.49 g/mol
Exact Mass543.04
IUPAC Name(E)-N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESCc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1
InChIInChI=1S/C24H19Cl2N5O2S2/c1-15-28-29-24(35-14-16-6-3-2-4-7-16)31(15)30-23(34)27-21(32)13-11-17-10-12-20(33-17)18-8-5-9-19(25)22(18)26/h2-13H,14H2,1H3,(H2,27,30,32,34)/b13-11+
InChIKeyMROJEBOYTIDYSE-ACCUITESSA-N
XLogP6.10
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.49
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide (CID 17317307) is (E)-N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is Cc1nnc(SCc2ccccc2)n1NC(=S)NC(=O)/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1.
What is the InChIKey of (E)-N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is MROJEBOYTIDYSE-ACCUITESSA-N. The full InChI is InChI=1S/C24H19Cl2N5O2S2/c1-15-28-29-24(35-14-16-6-3-2-4-7-16)31(15)30-23(34)27-21(32)13-11-17-10-12-20(33-17)18-8-5-9-19(25)22(18)26/h2-13H,14H2,1H3,(H2,27,30,32,34)/b13-11+.
What are the key properties of (E)-N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide?
(E)-N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 544.49 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3-benzylsulfanyl-5-methyl-1,2,4-triazol-4-yl)carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17317307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).