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

C28H18Cl3N3O3S — CID 21170968

IUPAC(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc4oc(-c5cccc(Cl)c5Cl)nc4c3)o2)cc1Cl
InChIInChI=1S/C28H18Cl3N3O3S/c1-15-5-6-16(13-21(15)30)23-11-8-18(36-23)9-12-25(35)34-28(38)32-17-7-10-24-22(14-17)33-27(37-24)19-3-2-4-20(29)26(19)31/h2-14H,1H3,(H2,32,34,35,38)/b12-9+
InChIKeyKQTPAXDUCPHWCX-FMIVXFBMSA-N
MW582.90 g/mol
LogP8.55
Rot. Bonds5

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

(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide (PubChem CID 21170968) has the molecular formula C28H18Cl3N3O3S and a molecular weight of 582.90 g/mol. Its IUPAC name is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
PubChem CID21170968
Molecular FormulaC28H18Cl3N3O3S
Molecular Weight582.90 g/mol
Exact Mass581.01
IUPAC Name(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc4oc(-c5cccc(Cl)c5Cl)nc4c3)o2)cc1Cl
InChIInChI=1S/C28H18Cl3N3O3S/c1-15-5-6-16(13-21(15)30)23-11-8-18(36-23)9-12-25(35)34-28(38)32-17-7-10-24-22(14-17)33-27(37-24)19-3-2-4-20(29)26(19)31/h2-14H,1H3,(H2,32,34,35,38)/b12-9+
InChIKeyKQTPAXDUCPHWCX-FMIVXFBMSA-N
XLogP8.55
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.90
LogP ≤ 58.55
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)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide with MolForge

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Related Compounds

(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
N-[[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 3896559
(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)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 21169197
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 3951919
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 4574364
(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-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]prop-2-enamide
CID 23101453
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 5090599
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide
CID 4580223
(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-(2-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274529

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide (CID 21170968) is (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-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-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide is Cc1ccc(-c2ccc(/C=C/C(=O)NC(=S)Nc3ccc4oc(-c5cccc(Cl)c5Cl)nc4c3)o2)cc1Cl.
What is the InChIKey of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide?
The InChIKey is KQTPAXDUCPHWCX-FMIVXFBMSA-N. The full InChI is InChI=1S/C28H18Cl3N3O3S/c1-15-5-6-16(13-21(15)30)23-11-8-18(36-23)9-12-25(35)34-28(38)32-17-7-10-24-22(14-17)33-27(37-24)19-3-2-4-20(29)26(19)31/h2-14H,1H3,(H2,32,34,35,38)/b12-9+.
What are the key properties of (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide?
(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide has a molecular weight of 582.90 g/mol, XLogP of 8.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 21170968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).