(E)-N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide

C32H30ClN5O2S — CID 21171010

IUPAC(E)-N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
SMILESCCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3n2)cc1
InChIInChI=1S/C32H30ClN5O2S/c1-4-5-6-22-8-11-24(12-9-22)38-36-28-17-21(3)27(19-29(28)37-38)34-32(41)35-31(39)16-14-25-13-15-30(40-25)23-10-7-20(2)26(33)18-23/h7-19H,4-6H2,1-3H3,(H2,34,35,39,41)/b16-14+
InChIKeyJGYVOGMHABSLDD-JQIJEIRASA-N
MW584.15 g/mol
LogP7.82
Rot. Bonds8

About (E)-N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide

(E)-N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide (PubChem CID 21171010) has the molecular formula C32H30ClN5O2S and a molecular weight of 584.15 g/mol. Its IUPAC name is (E)-N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
PubChem CID21171010
Molecular FormulaC32H30ClN5O2S
Molecular Weight584.15 g/mol
Exact Mass583.18
IUPAC Name(E)-N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
SMILESCCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3n2)cc1
InChIInChI=1S/C32H30ClN5O2S/c1-4-5-6-22-8-11-24(12-9-22)38-36-28-17-21(3)27(19-29(28)37-38)34-32(41)35-31(39)16-14-25-13-15-30(40-25)23-10-7-20(2)26(33)18-23/h7-19H,4-6H2,1-3H3,(H2,34,35,39,41)/b16-14+
InChIKeyJGYVOGMHABSLDD-JQIJEIRASA-N
XLogP7.82
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.15
LogP ≤ 57.82
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

(E)-N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17318968
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 5236999
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide
CID 17316919
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17316976
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 21169617
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide
CID 17316913
(E)-3-[5-(2,4-dichlorophenyl)furan-2-yl]-N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]prop-2-enamide
CID 17316807
(E)-N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17316963
(E)-N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 22781802
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 22781314
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-fluorophenyl)carbamothioyl]prop-2-enamide
CID 22776381
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 22775709

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide (CID 21171010) is (E)-N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide is CCCCc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)cc3n2)cc1.
What is the InChIKey of (E)-N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
The InChIKey is JGYVOGMHABSLDD-JQIJEIRASA-N. The full InChI is InChI=1S/C32H30ClN5O2S/c1-4-5-6-22-8-11-24(12-9-22)38-36-28-17-21(3)27(19-29(28)37-38)34-32(41)35-31(39)16-14-25-13-15-30(40-25)23-10-7-20(2)26(33)18-23/h7-19H,4-6H2,1-3H3,(H2,34,35,39,41)/b16-14+.
What are the key properties of (E)-N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
(E)-N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide has a molecular weight of 584.15 g/mol, XLogP of 7.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 21171010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).