(E)-N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide

C25H24Cl2N2O3S — CID 23100391

IUPAC(E)-N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cc(C(C)(C)C)cc(Cl)c3O)o2)cc1Cl
InChIInChI=1S/C25H24Cl2N2O3S/c1-14-5-6-15(11-18(14)26)21-9-7-17(32-21)8-10-22(30)29-24(33)28-20-13-16(25(2,3)4)12-19(27)23(20)31/h5-13,31H,1-4H3,(H2,28,29,30,33)/b10-8+
InChIKeyXUGZEXJHQLJRRZ-CSKARUKUSA-N
MW503.45 g/mol
LogP7.09
Rot. Bonds4

About (E)-N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide

(E)-N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide (PubChem CID 23100391) has the molecular formula C25H24Cl2N2O3S and a molecular weight of 503.45 g/mol. Its IUPAC name is (E)-N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
PubChem CID23100391
Molecular FormulaC25H24Cl2N2O3S
Molecular Weight503.45 g/mol
Exact Mass502.09
IUPAC Name(E)-N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cc(C(C)(C)C)cc(Cl)c3O)o2)cc1Cl
InChIInChI=1S/C25H24Cl2N2O3S/c1-14-5-6-15(11-18(14)26)21-9-7-17(32-21)8-10-22(30)29-24(33)28-20-13-16(25(2,3)4)12-19(27)23(20)31/h5-13,31H,1-4H3,(H2,28,29,30,33)/b10-8+
InChIKeyXUGZEXJHQLJRRZ-CSKARUKUSA-N
XLogP7.09
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.45
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-hydroxy-3,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 22781314
(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-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 21169617
(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-[(3,5-dichlorophenyl)carbamothioyl]prop-2-enamide
CID 23096087
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(phenylcarbamothioyl)prop-2-enamide
CID 19630661
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 22775709
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-ethyl-4-iodophenyl)carbamothioyl]prop-2-enamide
CID 21169618
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-(quinolin-8-ylcarbamothioyl)prop-2-enamide
CID 22782163
(E)-N-[[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21170543
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 22781418
N-[(5-chloro-2-methylphenyl)carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 4008388

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide (CID 23100391) is (E)-N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide is Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3cc(C(C)(C)C)cc(Cl)c3O)o2)cc1Cl.
What is the InChIKey of (E)-N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
The InChIKey is XUGZEXJHQLJRRZ-CSKARUKUSA-N. The full InChI is InChI=1S/C25H24Cl2N2O3S/c1-14-5-6-15(11-18(14)26)21-9-7-17(32-21)8-10-22(30)29-24(33)28-20-13-16(25(2,3)4)12-19(27)23(20)31/h5-13,31H,1-4H3,(H2,28,29,30,33)/b10-8+.
What are the key properties of (E)-N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide?
(E)-N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide has a molecular weight of 503.45 g/mol, XLogP of 7.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 23100391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).