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

C21H17N5O2S — CID 1343565

IUPAC(E)-3-(furan-2-yl)-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide
SMILESCc1ccc(-n2nc3ccc(NC(=S)NC(=O)/C=C/c4ccco4)cc3n2)cc1
InChIInChI=1S/C21H17N5O2S/c1-14-4-7-16(8-5-14)26-24-18-10-6-15(13-19(18)25-26)22-21(29)23-20(27)11-9-17-3-2-12-28-17/h2-13H,1H3,(H2,22,23,27,29)/b11-9+
InChIKeyPIACARLBZQHJRZ-PKNBQFBNSA-N
MW403.47 g/mol
LogP3.85
Rot. Bonds4

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

(E)-3-(furan-2-yl)-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide (PubChem CID 1343565) has the molecular formula C21H17N5O2S and a molecular weight of 403.47 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide
PubChem CID1343565
Molecular FormulaC21H17N5O2S
Molecular Weight403.47 g/mol
Exact Mass403.11
IUPAC Name(E)-3-(furan-2-yl)-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide
SMILESCc1ccc(-n2nc3ccc(NC(=S)NC(=O)/C=C/c4ccco4)cc3n2)cc1
InChIInChI=1S/C21H17N5O2S/c1-14-4-7-16(8-5-14)26-24-18-10-6-15(13-19(18)25-26)22-21(29)23-20(27)11-9-17-3-2-12-28-17/h2-13H,1H3,(H2,22,23,27,29)/b11-9+
InChIKeyPIACARLBZQHJRZ-PKNBQFBNSA-N
XLogP3.85
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.85
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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Related Compounds

3-Furan-2-yl-N-(2-phenyl-2H-benzotriazol-5-yl)-acrylamide
CID 727009
3-Furan-2-yl-N-(2-p-tolyl-2H-benzotriazol-5-yl)-acrylamide
CID 782316
1-[2-(4-Methoxy-phenyl)-6-methyl-2H-benzotriazol-5-yl]-3-(2-methyl-benzoyl)-thiourea
CID 1139460
(2E)-3-(furan-2-yl)-N-{[6-methyl-2-(4-methylphenyl)-2H-benzotriazol-5-yl]carbamothioyl}prop-2-enamide
CID 1343704
N-[2-(3,4-dimethylphenyl)-2H-1,2,3-benzotriazol-5-yl]-3-(2-furyl)acrylamide
CID 1365360
N-[2-(4-methylphenyl)-2H-1,2,3-benzotriazol-5-yl]-2-furamide
CID 738661
N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 2192357
N-{[2-(4-fluorophenyl)-2H-benzotriazol-5-yl]carbamothioyl}-4-methoxybenzamide
CID 1335738
N-{[2-(4-fluorophenyl)-2H-benzotriazol-5-yl]carbamothioyl}-4-propoxybenzamide
CID 2283257
4-bromo-N-[[2-(4-ethoxyphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 1016236
N-{[2-(4-ethoxyphenyl)-2H-benzotriazol-5-yl]carbamothioyl}propanamide
CID 1224388
3-bromo-N-{[2-(4-ethoxyphenyl)-2H-benzotriazol-5-yl]carbamothioyl}benzamide
CID 1336078

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide (CID 1343565) is (E)-3-(furan-2-yl)-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide is Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)/C=C/c4ccco4)cc3n2)cc1.
What is the InChIKey of (E)-3-(furan-2-yl)-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide?
The InChIKey is PIACARLBZQHJRZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H17N5O2S/c1-14-4-7-16(8-5-14)26-24-18-10-6-15(13-19(18)25-26)22-21(29)23-20(27)11-9-17-3-2-12-28-17/h2-13H,1H3,(H2,22,23,27,29)/b11-9+.
What are the key properties of (E)-3-(furan-2-yl)-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide?
(E)-3-(furan-2-yl)-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide has a molecular weight of 403.47 g/mol, XLogP of 3.85, 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-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 1343565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).