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

C23H16BrCl2N3O3S — CID 3368095

IUPACN-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3Br)nc2c1
InChIInChI=1S/C23H16BrCl2N3O3S/c1-12(31-19-8-6-13(25)10-17(19)26)21(30)29-23(33)27-14-7-9-20-18(11-14)28-22(32-20)15-4-2-3-5-16(15)24/h2-12H,1H3,(H2,27,29,30,33)
InChIKeyIPMPAXIUEGKBHD-UHFFFAOYSA-N
MW565.28 g/mol
LogP6.84
Rot. Bonds5

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

N-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide (PubChem CID 3368095) has the molecular formula C23H16BrCl2N3O3S and a molecular weight of 565.28 g/mol. Its IUPAC name is N-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide.

Molecular Properties

Compound NameN-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
PubChem CID3368095
Molecular FormulaC23H16BrCl2N3O3S
Molecular Weight565.28 g/mol
Exact Mass562.95
IUPAC NameN-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3Br)nc2c1
InChIInChI=1S/C23H16BrCl2N3O3S/c1-12(31-19-8-6-13(25)10-17(19)26)21(30)29-23(33)27-14-7-9-20-18(11-14)28-22(32-20)15-4-2-3-5-16(15)24/h2-12H,1H3,(H2,27,29,30,33)
InChIKeyIPMPAXIUEGKBHD-UHFFFAOYSA-N
XLogP6.84
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.28
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,4-dichlorophenoxy)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide
CID 4647669
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-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 3993465
2-(2,4-dichlorophenoxy)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 3531681
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
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 5137130
N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3334302
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-3,5-dichloro-2-methoxybenzamide
CID 17117177

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
The IUPAC name of N-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide (CID 3368095) is N-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide.
What is the SMILES notation for N-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
The canonical SMILES for N-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc2oc(-c3ccccc3Br)nc2c1.
What is the InChIKey of N-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
The InChIKey is IPMPAXIUEGKBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrCl2N3O3S/c1-12(31-19-8-6-13(25)10-17(19)26)21(30)29-23(33)27-14-7-9-20-18(11-14)28-22(32-20)15-4-2-3-5-16(15)24/h2-12H,1H3,(H2,27,29,30,33).
What are the key properties of N-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
N-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide has a molecular weight of 565.28 g/mol, XLogP of 6.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide is sourced from PubChem (CID 3368095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).