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

C25H21Cl2N3O3S — CID 3993465

IUPAC2-(2,4-dichlorophenoxy)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
SMILESCCc1ccc2oc(-c3ccc(NC(=S)NC(=O)C(C)Oc4ccc(Cl)cc4Cl)cc3)nc2c1
InChIInChI=1S/C25H21Cl2N3O3S/c1-3-15-4-10-22-20(12-15)29-24(33-22)16-5-8-18(9-6-16)28-25(34)30-23(31)14(2)32-21-11-7-17(26)13-19(21)27/h4-14H,3H2,1-2H3,(H2,28,30,31,34)
InChIKeyZWUKYKHHOAFFJC-UHFFFAOYSA-N
MW514.43 g/mol
LogP6.64
Rot. Bonds6

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

2-(2,4-dichlorophenoxy)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide (PubChem CID 3993465) has the molecular formula C25H21Cl2N3O3S and a molecular weight of 514.43 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
PubChem CID3993465
Molecular FormulaC25H21Cl2N3O3S
Molecular Weight514.43 g/mol
Exact Mass513.07
IUPAC Name2-(2,4-dichlorophenoxy)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
SMILESCCc1ccc2oc(-c3ccc(NC(=S)NC(=O)C(C)Oc4ccc(Cl)cc4Cl)cc3)nc2c1
InChIInChI=1S/C25H21Cl2N3O3S/c1-3-15-4-10-22-20(12-15)29-24(33-22)16-5-8-18(9-6-16)28-25(34)30-23(31)14(2)32-21-11-7-17(26)13-19(21)27/h4-14H,3H2,1-2H3,(H2,28,30,31,34)
InChIKeyZWUKYKHHOAFFJC-UHFFFAOYSA-N
XLogP6.64
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.43
LogP ≤ 56.64
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

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
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-methoxy-1,3-benzoxazol-2-yl)phenyl]propanamide
CID 4005269
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
2-chloro-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2278958
(2R)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 2200168
N-[[4-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)acetamide
CID 4632539
2-(2,4-dichlorophenoxy)-N-[[2-(4-ethylphenyl)benzotriazol-5-yl]carbamothioyl]propanamide
CID 5124956
3-[5-(4-chlorophenyl)furan-2-yl]-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]prop-2-enamide
CID 4590828
2-(2,4-dichlorophenoxy)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 3531681

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide (CID 3993465) is 2-(2,4-dichlorophenoxy)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide is CCc1ccc2oc(-c3ccc(NC(=S)NC(=O)C(C)Oc4ccc(Cl)cc4Cl)cc3)nc2c1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide?
The InChIKey is ZWUKYKHHOAFFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2N3O3S/c1-3-15-4-10-22-20(12-15)29-24(33-22)16-5-8-18(9-6-16)28-25(34)30-23(31)14(2)32-21-11-7-17(26)13-19(21)27/h4-14H,3H2,1-2H3,(H2,28,30,31,34).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide?
2-(2,4-dichlorophenoxy)-N-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide has a molecular weight of 514.43 g/mol, XLogP of 6.64, 6 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-[[4-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 3993465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).