N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide

C24H19Cl2N3O2S2 — CID 54859128

IUPACN-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide
SMILESCc1cc(Cl)cc(Cl)c1OCC(=O)NC(=S)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H19Cl2N3O2S2/c1-14-10-16(25)12-18(26)23(14)31-13-21(30)29-24(32)27-17-8-6-15(7-9-17)11-22-28-19-4-2-3-5-20(19)33-22/h2-10,12H,11,13H2,1H3,(H2,27,29,30,32)
InChIKeySFFIFKQPYLBPBZ-UHFFFAOYSA-N
MW516.48 g/mol
LogP6.39
Rot. Bonds6

About N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide

N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide (PubChem CID 54859128) has the molecular formula C24H19Cl2N3O2S2 and a molecular weight of 516.48 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide
PubChem CID54859128
Molecular FormulaC24H19Cl2N3O2S2
Molecular Weight516.48 g/mol
Exact Mass515.03
IUPAC NameN-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide
SMILESCc1cc(Cl)cc(Cl)c1OCC(=O)NC(=S)Nc1ccc(Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C24H19Cl2N3O2S2/c1-14-10-16(25)12-18(26)23(14)31-13-21(30)29-24(32)27-17-8-6-15(7-9-17)11-22-28-19-4-2-3-5-20(19)33-22/h2-10,12H,11,13H2,1H3,(H2,27,29,30,32)
InChIKeySFFIFKQPYLBPBZ-UHFFFAOYSA-N
XLogP6.39
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide 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-dichloro-6-methylphenoxy)-N-[[4-[(5,7-dimethyl-1,3-benzoxazol-2-yl)methyl]phenyl]carbamothioyl]acetamide
CID 54859403
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 54859141
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 54859148
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(2,4-dimethylphenoxy)acetamide
CID 22829849
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 54859155
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-4-butoxybenzamide
CID 54859202
(E)-N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 54859151
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 54859187
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-5-(3-chloro-4-methylphenyl)furan-2-carboxamide
CID 54858572
1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea
CID 8628473
4-amino-N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-methoxybutanamide
CID 120587004
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-chlorobenzamide
CID 54857994

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide (CID 54859128) is N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide is Cc1cc(Cl)cc(Cl)c1OCC(=O)NC(=S)Nc1ccc(Cc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide?
The InChIKey is SFFIFKQPYLBPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O2S2/c1-14-10-16(25)12-18(26)23(14)31-13-21(30)29-24(32)27-17-8-6-15(7-9-17)11-22-28-19-4-2-3-5-20(19)33-22/h2-10,12H,11,13H2,1H3,(H2,27,29,30,32).
What are the key properties of N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide?
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide has a molecular weight of 516.48 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]-2-(2,4-dichloro-6-methylphenoxy)acetamide is sourced from PubChem (CID 54859128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).