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

C24H19Cl2N3O4S — CID 4691395

IUPAC2-(2,4-dichlorophenoxy)-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
SMILESCOc1ccc2oc(-c3ccc(NC(=S)NC(=O)C(C)Oc4ccc(Cl)cc4Cl)cc3)nc2c1
InChIInChI=1S/C24H19Cl2N3O4S/c1-13(32-20-9-5-15(25)11-18(20)26)22(30)29-24(34)27-16-6-3-14(4-7-16)23-28-19-12-17(31-2)8-10-21(19)33-23/h3-13H,1-2H3,(H2,27,29,30,34)
InChIKeyOFDOLTUXIISYKP-UHFFFAOYSA-N
MW516.41 g/mol
LogP6.09
Rot. Bonds6

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

2-(2,4-dichlorophenoxy)-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide (PubChem CID 4691395) has the molecular formula C24H19Cl2N3O4S and a molecular weight of 516.41 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
PubChem CID4691395
Molecular FormulaC24H19Cl2N3O4S
Molecular Weight516.41 g/mol
Exact Mass515.05
IUPAC Name2-(2,4-dichlorophenoxy)-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
SMILESCOc1ccc2oc(-c3ccc(NC(=S)NC(=O)C(C)Oc4ccc(Cl)cc4Cl)cc3)nc2c1
InChIInChI=1S/C24H19Cl2N3O4S/c1-13(32-20-9-5-15(25)11-18(20)26)22(30)29-24(34)27-16-6-3-14(4-7-16)23-28-19-12-17(31-2)8-10-21(19)33-23/h3-13H,1-2H3,(H2,27,29,30,34)
InChIKeyOFDOLTUXIISYKP-UHFFFAOYSA-N
XLogP6.09
TPSA85.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.41
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]propanamide
CID 4005269
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-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 3993465
N-[[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 4045497
2-(2,4-dichlorophenoxy)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]propanamide
CID 17092674
2-(2,4-dichlorophenoxy)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide
CID 4647669
N-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3368095
4-chloro-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3899109
(2R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 2200168
N-[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]-2-methylpropanamide
CID 5017704
3-chloro-4-ethoxy-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 3652967
(2R)-2-(2,4-dichlorophenoxy)-N-(4-methoxyphenyl)propanamide
CID 697237

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide (CID 4691395) is 2-(2,4-dichlorophenoxy)-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide is COc1ccc2oc(-c3ccc(NC(=S)NC(=O)C(C)Oc4ccc(Cl)cc4Cl)cc3)nc2c1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide?
The InChIKey is OFDOLTUXIISYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O4S/c1-13(32-20-9-5-15(25)11-18(20)26)22(30)29-24(34)27-16-6-3-14(4-7-16)23-28-19-12-17(31-2)8-10-21(19)33-23/h3-13H,1-2H3,(H2,27,29,30,34).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide?
2-(2,4-dichlorophenoxy)-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide has a molecular weight of 516.41 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[[4-(5-methoxy-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 4691395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).