2-(4-chloro-2-methylphenoxy)-N-(6-isothiocyanato-1,3-benzothiazol-2-yl)acetamide

C17H12ClN3O2S2 — CID 1286805

IUPAC2-(4-chloro-2-methylphenoxy)-N-(6-isothiocyanato-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)Nc1nc2ccc(N=C=S)cc2s1
InChIInChI=1S/C17H12ClN3O2S2/c1-10-6-11(18)2-5-14(10)23-8-16(22)21-17-20-13-4-3-12(19-9-24)7-15(13)25-17/h2-7H,8H2,1H3,(H,20,21,22)
InChIKeyQOQPZHXBIUGNEW-UHFFFAOYSA-N
MW389.89 g/mol
LogP5.01
Rot. Bonds5

About 2-(4-chloro-2-methylphenoxy)-N-(6-isothiocyanato-1,3-benzothiazol-2-yl)acetamide

2-(4-chloro-2-methylphenoxy)-N-(6-isothiocyanato-1,3-benzothiazol-2-yl)acetamide (PubChem CID 1286805) has the molecular formula C17H12ClN3O2S2 and a molecular weight of 389.89 g/mol. Its IUPAC name is 2-(4-chloro-2-methylphenoxy)-N-(6-isothiocyanato-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-chloro-2-methylphenoxy)-N-(6-isothiocyanato-1,3-benzothiazol-2-yl)acetamide
PubChem CID1286805
Molecular FormulaC17H12ClN3O2S2
Molecular Weight389.89 g/mol
Exact Mass389.01
IUPAC Name2-(4-chloro-2-methylphenoxy)-N-(6-isothiocyanato-1,3-benzothiazol-2-yl)acetamide
SMILESCc1cc(Cl)ccc1OCC(=O)Nc1nc2ccc(N=C=S)cc2s1
InChIInChI=1S/C17H12ClN3O2S2/c1-10-6-11(18)2-5-14(10)23-8-16(22)21-17-20-13-4-3-12(19-9-24)7-15(13)25-17/h2-7H,8H2,1H3,(H,20,21,22)
InChIKeyQOQPZHXBIUGNEW-UHFFFAOYSA-N
XLogP5.01
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.89
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dimethylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836392
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,5-dichlorophenoxy)acetamide
CID 108761849
N-(6-butoxy-1,3-benzothiazol-2-yl)-2-(2,4-dimethylphenoxy)acetamide
CID 19218142
2-(4-chloro-2-methylphenoxy)-N-(4,6-dimethoxy-1,3-benzothiazol-2-yl)acetamide
CID 3301684
2-(1-bromonaphthalen-2-yl)oxy-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
CID 54783479
N-(1,3-benzothiazol-2-yl)-2-(2-bromo-4-chlorophenoxy)acetamide
CID 1289042
ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2163918
2-(2,4-dichlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 4126350
N-(6-chloro-1,3-benzothiazol-2-yl)-2-[4-(3-methylbutoxy)phenoxy]acetamide
CID 4732911
2-(2,4-dichlorophenoxy)-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]acetamide
CID 3581706
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methylphenoxy)butanamide
CID 108761854
2-(3-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 16551900

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-(6-isothiocyanato-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(4-chloro-2-methylphenoxy)-N-(6-isothiocyanato-1,3-benzothiazol-2-yl)acetamide (CID 1286805) is 2-(4-chloro-2-methylphenoxy)-N-(6-isothiocyanato-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-chloro-2-methylphenoxy)-N-(6-isothiocyanato-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-chloro-2-methylphenoxy)-N-(6-isothiocyanato-1,3-benzothiazol-2-yl)acetamide is Cc1cc(Cl)ccc1OCC(=O)Nc1nc2ccc(N=C=S)cc2s1.
What is the InChIKey of 2-(4-chloro-2-methylphenoxy)-N-(6-isothiocyanato-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is QOQPZHXBIUGNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2S2/c1-10-6-11(18)2-5-14(10)23-8-16(22)21-17-20-13-4-3-12(19-9-24)7-15(13)25-17/h2-7H,8H2,1H3,(H,20,21,22).
What are the key properties of 2-(4-chloro-2-methylphenoxy)-N-(6-isothiocyanato-1,3-benzothiazol-2-yl)acetamide?
2-(4-chloro-2-methylphenoxy)-N-(6-isothiocyanato-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 389.89 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methylphenoxy)-N-(6-isothiocyanato-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 1286805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).