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

C27H15Cl3FN3O3S — CID 17315618

IUPAC(E)-N-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1
InChIInChI=1S/C27H15Cl3FN3O3S/c28-15-9-14(10-16(29)11-15)23-7-3-19(36-23)4-8-25(35)34-27(38)32-18-2-6-24-22(13-18)33-26(37-24)20-5-1-17(31)12-21(20)30/h1-13H,(H2,32,34,35,38)/b8-4+
InChIKeyYTBQGCXGWLNRMG-XBXARRHUSA-N
MW586.86 g/mol
LogP8.38
Rot. Bonds5

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

(E)-N-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide (PubChem CID 17315618) has the molecular formula C27H15Cl3FN3O3S and a molecular weight of 586.86 g/mol. Its IUPAC name is (E)-N-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
PubChem CID17315618
Molecular FormulaC27H15Cl3FN3O3S
Molecular Weight586.86 g/mol
Exact Mass584.99
IUPAC Name(E)-N-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1
InChIInChI=1S/C27H15Cl3FN3O3S/c28-15-9-14(10-16(29)11-15)23-7-3-19(36-23)4-8-25(35)34-27(38)32-18-2-6-24-22(13-18)33-26(37-24)20-5-1-17(31)12-21(20)30/h1-13H,(H2,32,34,35,38)/b8-4+
InChIKeyYTBQGCXGWLNRMG-XBXARRHUSA-N
XLogP8.38
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.86
LogP ≤ 58.38
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'}

Analyze (E)-N-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide with MolForge

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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)-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-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-(2-chlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17117175
(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)-N-[[2-(5-bromo-2-chlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17315137
(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
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 4580223
(E)-N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17318885
(E)-N-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274529
(E)-N-[2-(2,4-dichlorophenyl)-1,3-benzoxazol-5-yl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17318879
2-chloro-4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]carbamothioylamino]benzoic acid
CID 17114395

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The IUPAC name of (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) is (E)-N-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1)NC(=S)Nc1ccc2oc(-c3ccc(F)cc3Cl)nc2c1.
What is the InChIKey of (E)-N-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
The InChIKey is YTBQGCXGWLNRMG-XBXARRHUSA-N. The full InChI is InChI=1S/C27H15Cl3FN3O3S/c28-15-9-14(10-16(29)11-15)23-7-3-19(36-23)4-8-25(35)34-27(38)32-18-2-6-24-22(13-18)33-26(37-24)20-5-1-17(31)12-21(20)30/h1-13H,(H2,32,34,35,38)/b8-4+.
What are the key properties of (E)-N-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide?
(E)-N-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide has a molecular weight of 586.86 g/mol, XLogP of 8.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-(2-chloro-4-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide is sourced from PubChem (CID 17315618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).