(E)-3-(furan-2-yl)-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide

C22H19N5O2S — CID 1343704

IUPAC(E)-3-(furan-2-yl)-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide
SMILESCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccco4)cc3n2)cc1
InChIInChI=1S/C22H19N5O2S/c1-14-5-7-16(8-6-14)27-25-19-12-15(2)18(13-20(19)26-27)23-22(30)24-21(28)10-9-17-4-3-11-29-17/h3-13H,1-2H3,(H2,23,24,28,30)/b10-9+
InChIKeyRSWUPGBHTNDRTC-MDZDMXLPSA-N
MW417.49 g/mol
LogP4.16
Rot. Bonds4

About (E)-3-(furan-2-yl)-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide

(E)-3-(furan-2-yl)-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide (PubChem CID 1343704) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide
PubChem CID1343704
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name(E)-3-(furan-2-yl)-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide
SMILESCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccco4)cc3n2)cc1
InChIInChI=1S/C22H19N5O2S/c1-14-5-7-16(8-6-14)27-25-19-12-15(2)18(13-20(19)26-27)23-22(30)24-21(28)10-9-17-4-3-11-29-17/h3-13H,1-2H3,(H2,23,24,28,30)/b10-9+
InChIKeyRSWUPGBHTNDRTC-MDZDMXLPSA-N
XLogP4.16
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-3-(furan-2-yl)-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide (CID 1343704) is (E)-3-(furan-2-yl)-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide is Cc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccco4)cc3n2)cc1.
What is the InChIKey of (E)-3-(furan-2-yl)-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide?
The InChIKey is RSWUPGBHTNDRTC-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H19N5O2S/c1-14-5-7-16(8-6-14)27-25-19-12-15(2)18(13-20(19)26-27)23-22(30)24-21(28)10-9-17-4-3-11-29-17/h3-13H,1-2H3,(H2,23,24,28,30)/b10-9+.
What are the key properties of (E)-3-(furan-2-yl)-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide?
(E)-3-(furan-2-yl)-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide has a molecular weight of 417.49 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 1343704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).