(E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide

C24H17Cl2N3O2S2 — CID 135775801

IUPAC(E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESCc1cc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc(-c2nc3ccccc3s2)c1O
InChIInChI=1S/C24H17Cl2N3O2S2/c1-13-10-16(12-17(22(13)31)23-28-19-4-2-3-5-20(19)33-23)27-24(32)29-21(30)9-7-14-6-8-15(25)11-18(14)26/h2-12,31H,1H3,(H2,27,29,30,32)/b9-7+
InChIKeyGNFKRNDRZDRZRW-VQHVLOKHSA-N
MW514.46 g/mol
LogP6.81
Rot. Bonds4

About (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide

(E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide (PubChem CID 135775801) has the molecular formula C24H17Cl2N3O2S2 and a molecular weight of 514.46 g/mol. Its IUPAC name is (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
PubChem CID135775801
Molecular FormulaC24H17Cl2N3O2S2
Molecular Weight514.46 g/mol
Exact Mass513.01
IUPAC Name(E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
SMILESCc1cc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc(-c2nc3ccccc3s2)c1O
InChIInChI=1S/C24H17Cl2N3O2S2/c1-13-10-16(12-17(22(13)31)23-28-19-4-2-3-5-20(19)33-23)27-24(32)29-21(30)9-7-14-6-8-15(25)11-18(14)26/h2-12,31H,1H3,(H2,27,29,30,32)/b9-7+
InChIKeyGNFKRNDRZDRZRW-VQHVLOKHSA-N
XLogP6.81
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.46
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 135775804
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 3967066
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 3759767
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 4664403
(E)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dichlorophenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17116641
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]-2,2-dimethylpropanamide
CID 135477376
(E)-N-[2-(1,3-benzothiazol-2-yl)-4,6-dibromophenyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 17318566
(E)-N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17316291
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 23099305
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 1280303
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)prop-2-enamide
CID 2880521
(E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 137066820

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide (CID 135775801) is (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide is Cc1cc(NC(=S)NC(=O)/C=C/c2ccc(Cl)cc2Cl)cc(-c2nc3ccccc3s2)c1O.
What is the InChIKey of (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide?
The InChIKey is GNFKRNDRZDRZRW-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H17Cl2N3O2S2/c1-13-10-16(12-17(22(13)31)23-28-19-4-2-3-5-20(19)33-23)27-24(32)29-21(30)9-7-14-6-8-15(25)11-18(14)26/h2-12,31H,1H3,(H2,27,29,30,32)/b9-7+.
What are the key properties of (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide?
(E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide has a molecular weight of 514.46 g/mol, XLogP of 6.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]carbamothioyl]-3-(2,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 135775801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).