(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide

C33H21Cl2N3O3S — CID 17316670

IUPAC(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1
InChIInChI=1S/C33H21Cl2N3O3S/c34-24-16-23(17-25(35)18-24)29-14-11-27(40-29)12-15-31(39)38-33(42)36-26-10-13-30-28(19-26)37-32(41-30)22-8-6-21(7-9-22)20-4-2-1-3-5-20/h1-19H,(H2,36,38,39,42)/b15-12+
InChIKeyOYXKRTDURGVXQL-NTCAYCPXSA-N
MW610.52 g/mol
LogP9.26
Rot. Bonds6

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

(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide (PubChem CID 17316670) has the molecular formula C33H21Cl2N3O3S and a molecular weight of 610.52 g/mol. Its IUPAC name is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
PubChem CID17316670
Molecular FormulaC33H21Cl2N3O3S
Molecular Weight610.52 g/mol
Exact Mass609.07
IUPAC Name(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1
InChIInChI=1S/C33H21Cl2N3O3S/c34-24-16-23(17-25(35)18-24)29-14-11-27(40-29)12-15-31(39)38-33(42)36-26-10-13-30-28(19-26)37-32(41-30)22-8-6-21(7-9-22)20-4-2-1-3-5-20/h1-19H,(H2,36,38,39,42)/b15-12+
InChIKeyOYXKRTDURGVXQL-NTCAYCPXSA-N
XLogP9.26
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.52
LogP ≤ 59.26
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-[(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide
CID 17316598
(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
(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
(E)-3-(5-phenylfuran-2-yl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide
CID 17313285
(E)-N-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315618
(E)-N-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274529
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-phenylbenzotriazol-5-yl)carbamothioyl]prop-2-enamide
CID 17315674
(E)-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17318885
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-[[3-(1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17336319
(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
(E)-N-[2-(2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17117175

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide (CID 17316670) is (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1.
What is the InChIKey of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide?
The InChIKey is OYXKRTDURGVXQL-NTCAYCPXSA-N. The full InChI is InChI=1S/C33H21Cl2N3O3S/c34-24-16-23(17-25(35)18-24)29-14-11-27(40-29)12-15-31(39)38-33(42)36-26-10-13-30-28(19-26)37-32(41-30)22-8-6-21(7-9-22)20-4-2-1-3-5-20/h1-19H,(H2,36,38,39,42)/b15-12+.
What are the key properties of (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide?
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide has a molecular weight of 610.52 g/mol, XLogP of 9.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 17316670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).