N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide

C23H16Cl3N3O2S2 — CID 3334302

IUPACN-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C23H16Cl3N3O2S2/c1-12(31-19-9-6-13(24)10-17(19)26)21(30)29-23(32)27-14-7-8-16(25)15(11-14)22-28-18-4-2-3-5-20(18)33-22/h2-12H,1H3,(H2,27,29,30,32)
InChIKeyHSSBXLCORWRQFV-UHFFFAOYSA-N
MW536.89 g/mol
LogP7.20
Rot. Bonds5

About N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide

N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide (PubChem CID 3334302) has the molecular formula C23H16Cl3N3O2S2 and a molecular weight of 536.89 g/mol. Its IUPAC name is N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
PubChem CID3334302
Molecular FormulaC23H16Cl3N3O2S2
Molecular Weight536.89 g/mol
Exact Mass534.97
IUPAC NameN-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C23H16Cl3N3O2S2/c1-12(31-19-9-6-13(24)10-17(19)26)21(30)29-23(32)27-14-7-8-16(25)15(11-14)22-28-18-4-2-3-5-20(18)33-22/h2-12H,1H3,(H2,27,29,30,32)
InChIKeyHSSBXLCORWRQFV-UHFFFAOYSA-N
XLogP7.20
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.89
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]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

N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 4664403
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3530730
(2S)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 124542374
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 23099305
2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide
CID 5181953
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
N-[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]-2,2-dimethylpropanamide
CID 17100705
N-[4-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]thiophene-2-carboxamide
CID 4204410
2-(2,4-dichlorophenoxy)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 3531681
(2S)-2-(2,4-dichlorophenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]propanamide
CID 27089115
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 5137130

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
The IUPAC name of N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide (CID 3334302) is N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide.
What is the SMILES notation for N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
The canonical SMILES for N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
The InChIKey is HSSBXLCORWRQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl3N3O2S2/c1-12(31-19-9-6-13(24)10-17(19)26)21(30)29-23(32)27-14-7-8-16(25)15(11-14)22-28-18-4-2-3-5-20(18)33-22/h2-12H,1H3,(H2,27,29,30,32).
What are the key properties of N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide has a molecular weight of 536.89 g/mol, XLogP of 7.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide is sourced from PubChem (CID 3334302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).