N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide

C24H19Cl2N3O3S2 — CID 4664403

IUPACN-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESCc1cc(NC(=S)NC(=O)C(C)Oc2ccc(Cl)cc2Cl)cc(-c2nc3ccccc3s2)c1O
InChIInChI=1S/C24H19Cl2N3O3S2/c1-12-9-15(11-16(21(12)30)23-28-18-5-3-4-6-20(18)34-23)27-24(33)29-22(31)13(2)32-19-8-7-14(25)10-17(19)26/h3-11,13,30H,1-2H3,(H2,27,29,31,33)
InChIKeyFDJMXSSTODJIOA-UHFFFAOYSA-N
MW532.47 g/mol
LogP6.56
Rot. Bonds5

About N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide

N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide (PubChem CID 4664403) has the molecular formula C24H19Cl2N3O3S2 and a molecular weight of 532.47 g/mol. Its IUPAC name is N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
PubChem CID4664403
Molecular FormulaC24H19Cl2N3O3S2
Molecular Weight532.47 g/mol
Exact Mass531.02
IUPAC NameN-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESCc1cc(NC(=S)NC(=O)C(C)Oc2ccc(Cl)cc2Cl)cc(-c2nc3ccccc3s2)c1O
InChIInChI=1S/C24H19Cl2N3O3S2/c1-12-9-15(11-16(21(12)30)23-28-18-5-3-4-6-20(18)34-23)27-24(33)29-22(31)13(2)32-19-8-7-14(25)10-17(19)26/h3-11,13,30H,1-2H3,(H2,27,29,31,33)
InChIKeyFDJMXSSTODJIOA-UHFFFAOYSA-N
XLogP6.56
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.47
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(1,3-benzothiazol-2-yl)-4-chlorophenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3334302
(E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 135775801
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3530730
2-(2,4-dichlorophenoxy)-N-[(3,4-dimethylphenyl)carbamothioyl]propanamide
CID 5181953
(2S)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 124542374
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 5137130
(E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 135775804
(2S)-N-(1,3-benzothiazol-2-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2676975
2-(2,4-dichlorophenoxy)-N-[[4-hydroxy-3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]propanamide
CID 3531681
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 23099305
(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
2-(2,4-dichlorophenoxy)-N-[[2-(2-fluorophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]propanamide
CID 4647669

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
The IUPAC name of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide (CID 4664403) is N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide.
What is the SMILES notation for N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
The canonical SMILES for N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide is Cc1cc(NC(=S)NC(=O)C(C)Oc2ccc(Cl)cc2Cl)cc(-c2nc3ccccc3s2)c1O.
What is the InChIKey of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
The InChIKey is FDJMXSSTODJIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2N3O3S2/c1-12-9-15(11-16(21(12)30)23-28-18-5-3-4-6-20(18)34-23)27-24(33)29-22(31)13(2)32-19-8-7-14(25)10-17(19)26/h3-11,13,30H,1-2H3,(H2,27,29,31,33).
What are the key properties of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide?
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide has a molecular weight of 532.47 g/mol, XLogP of 6.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide is sourced from PubChem (CID 4664403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).