(E)-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide

C29H22ClN3O3S — CID 17274630

IUPAC(E)-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESCCc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)c3)nc2c1
InChIInChI=1S/C29H22ClN3O3S/c1-2-18-8-13-26-24(16-18)31-28(36-26)20-9-12-22(30)23(17-20)32-29(37)33-27(34)15-11-21-10-14-25(35-21)19-6-4-3-5-7-19/h3-17H,2H2,1H3,(H2,32,33,34,37)/b15-11+
InChIKeyOPEHOAVYLJXGON-RVDMUPIBSA-N
MW528.03 g/mol
LogP7.50
Rot. Bonds6

About (E)-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide

(E)-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (PubChem CID 17274630) has the molecular formula C29H22ClN3O3S and a molecular weight of 528.03 g/mol. Its IUPAC name is (E)-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
PubChem CID17274630
Molecular FormulaC29H22ClN3O3S
Molecular Weight528.03 g/mol
Exact Mass527.11
IUPAC Name(E)-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
SMILESCCc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)c3)nc2c1
InChIInChI=1S/C29H22ClN3O3S/c1-2-18-8-13-26-24(16-18)31-28(36-26)20-9-12-22(30)23(17-20)32-29(37)33-27(34)15-11-21-10-14-25(35-21)19-6-4-3-5-7-19/h3-17H,2H2,1H3,(H2,32,33,34,37)/b15-11+
InChIKeyOPEHOAVYLJXGON-RVDMUPIBSA-N
XLogP7.50
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.03
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[5-(5-ethyl-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]prop-2-enamide
CID 17315650
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 4590828
(E)-N-[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21167236
N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 3882509
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 5090599
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 17116925
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 17316670
5-chloro-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17315170
(E)-N-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17336319
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 3547133
(E)-N-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274529
(E)-N-[4-chloro-3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enamide
CID 21167234

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide (CID 17274630) is (E)-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is CCc1ccc2oc(-c3ccc(Cl)c(NC(=S)NC(=O)/C=C/c4ccc(-c5ccccc5)o4)c3)nc2c1.
What is the InChIKey of (E)-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
The InChIKey is OPEHOAVYLJXGON-RVDMUPIBSA-N. The full InChI is InChI=1S/C29H22ClN3O3S/c1-2-18-8-13-26-24(16-18)31-28(36-26)20-9-12-22(30)23(17-20)32-29(37)33-27(34)15-11-21-10-14-25(35-21)19-6-4-3-5-7-19/h3-17H,2H2,1H3,(H2,32,33,34,37)/b15-11+.
What are the key properties of (E)-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide?
(E)-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide has a molecular weight of 528.03 g/mol, XLogP of 7.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-chloro-5-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 17274630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).