(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide

C29H22ClN3O4S — CID 21169197

IUPAC(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)ccc3o2)cc1
InChIInChI=1S/C29H22ClN3O4S/c1-17-3-4-19(15-23(17)30)25-13-10-22(36-25)11-14-27(34)33-29(38)31-20-7-12-26-24(16-20)32-28(37-26)18-5-8-21(35-2)9-6-18/h3-16H,1-2H3,(H2,31,33,34,38)/b14-11+
InChIKeyWRBBHKJTDYYVBV-SDNWHVSQSA-N
MW544.03 g/mol
LogP7.25
Rot. Bonds6

About (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide (PubChem CID 21169197) has the molecular formula C29H22ClN3O4S and a molecular weight of 544.03 g/mol. Its IUPAC name is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
PubChem CID21169197
Molecular FormulaC29H22ClN3O4S
Molecular Weight544.03 g/mol
Exact Mass543.10
IUPAC Name(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
SMILESCOc1ccc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)ccc3o2)cc1
InChIInChI=1S/C29H22ClN3O4S/c1-17-3-4-19(15-23(17)30)25-13-10-22(36-25)11-14-27(34)33-29(38)31-20-7-12-26-24(16-20)32-28(37-26)18-5-8-21(35-2)9-6-18/h3-16H,1-2H3,(H2,31,33,34,38)/b14-11+
InChIKeyWRBBHKJTDYYVBV-SDNWHVSQSA-N
XLogP7.25
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.03
LogP ≤ 57.25
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'}

Analyze (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]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)-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-[[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 21169500
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide
CID 23101453
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 21170968
(E)-N-[[4-chloro-3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21170970
(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-[[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 21169902
(E)-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315767
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 3449234
(E)-N-[2-(4-tert-butylphenyl)-1,3-benzoxazol-5-yl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 23101090
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 17316670
(E)-N-[[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315768

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide (CID 21169197) is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide is COc1ccc(-c2nc3cc(NC(=S)NC(=O)/C=C/c4ccc(-c5ccc(C)c(Cl)c5)o4)ccc3o2)cc1.
What is the InChIKey of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide?
The InChIKey is WRBBHKJTDYYVBV-SDNWHVSQSA-N. The full InChI is InChI=1S/C29H22ClN3O4S/c1-17-3-4-19(15-23(17)30)25-13-10-22(36-25)11-14-27(34)33-29(38)31-20-7-12-26-24(16-20)32-28(37-26)18-5-8-21(35-2)9-6-18/h3-16H,1-2H3,(H2,31,33,34,38)/b14-11+.
What are the key properties of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide?
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide has a molecular weight of 544.03 g/mol, XLogP of 7.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 21169197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).