2-(2,4-dichlorophenoxy)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide

C23H16Cl2FN3O3S — CID 4647669

IUPAC2-(2,4-dichlorophenoxy)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1
InChIInChI=1S/C23H16Cl2FN3O3S/c1-12(31-19-8-6-13(24)10-16(19)25)21(30)29-23(33)27-14-7-9-20-18(11-14)28-22(32-20)15-4-2-3-5-17(15)26/h2-12H,1H3,(H2,27,29,30,33)
InChIKeyPPYHNLXGNLDYKE-UHFFFAOYSA-N
MW504.37 g/mol
LogP6.22
Rot. Bonds5

About 2-(2,4-dichlorophenoxy)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide

2-(2,4-dichlorophenoxy)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide (PubChem CID 4647669) has the molecular formula C23H16Cl2FN3O3S and a molecular weight of 504.37 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide
PubChem CID4647669
Molecular FormulaC23H16Cl2FN3O3S
Molecular Weight504.37 g/mol
Exact Mass503.03
IUPAC Name2-(2,4-dichlorophenoxy)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1
InChIInChI=1S/C23H16Cl2FN3O3S/c1-12(31-19-8-6-13(24)10-16(19)25)21(30)29-23(33)27-14-7-9-20-18(11-14)28-22(32-20)15-4-2-3-5-17(15)26/h2-12H,1H3,(H2,27,29,30,33)
InChIKeyPPYHNLXGNLDYKE-UHFFFAOYSA-N
XLogP6.22
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.37
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3368095
N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 4045497
2-(2,4-dichlorophenoxy)-N-[[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 3510655
2-(2,4-dichlorophenoxy)-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 4691395
2-(2,4-dichlorophenoxy)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 3531681
2-(2,4-dichlorophenoxy)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 3993465
N-[[2-(2,5-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide
CID 19631776
N-[[2-(2,3-dichlorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-methylpropanamide
CID 19631777
2-(2,4-dichlorophenoxy)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 17092674
2,4-dichloro-N-[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 1085270
N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3334302
(2R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 2200168

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide (CID 4647669) is 2-(2,4-dichlorophenoxy)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3F)nc2c1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide?
The InChIKey is PPYHNLXGNLDYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2FN3O3S/c1-12(31-19-8-6-13(24)10-16(19)25)21(30)29-23(33)27-14-7-9-20-18(11-14)28-22(32-20)15-4-2-3-5-17(15)26/h2-12H,1H3,(H2,27,29,30,33).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide?
2-(2,4-dichlorophenoxy)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide has a molecular weight of 504.37 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide is sourced from PubChem (CID 4647669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).