methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1,3-benzothiazole-6-carboxylate

C19H17ClN2O4S — CID 17128894

IUPACmethyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C19H17ClN2O4S/c1-19(2,26-13-7-5-12(20)6-8-13)17(24)22-18-21-14-9-4-11(16(23)25-3)10-15(14)27-18/h4-10H,1-3H3,(H,21,22,24)
InChIKeyXXHRTQCGPIXSGL-UHFFFAOYSA-N
MW404.88 g/mol
LogP4.53
Rot. Bonds5

About methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1,3-benzothiazole-6-carboxylate

methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 17128894) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID17128894
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Namemethyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C19H17ClN2O4S/c1-19(2,26-13-7-5-12(20)6-8-13)17(24)22-18-21-14-9-4-11(16(23)25-3)10-15(14)27-18/h4-10H,1-3H3,(H,21,22,24)
InChIKeyXXHRTQCGPIXSGL-UHFFFAOYSA-N
XLogP4.53
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

2-(4-chlorophenoxy)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide
CID 1308911
2-(4-chlorophenoxy)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 43980508
N-(2-amino-1,3-benzothiazol-6-yl)-2-(4-chlorophenoxy)-2-methylpropanamide
CID 91680717
methyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 7545579
methyl 2-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17128870
2-(4-chlorophenoxy)-N-(4,5-dichloro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 5161471
methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
2-bromo-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244835
methyl 2-[(3-chloro-4-methylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128805
methyl 2-[(4-propan-2-ylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128804
methyl 2-(naphthalene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4229260
N-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-2-methyl-2-phenoxypropanamide
CID 30307866

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1,3-benzothiazole-6-carboxylate (CID 17128894) is methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)sc2c1.
What is the InChIKey of methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is XXHRTQCGPIXSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-19(2,26-13-7-5-12(20)6-8-13)17(24)22-18-21-14-9-4-11(16(23)25-3)10-15(14)27-18/h4-10H,1-3H3,(H,21,22,24).
What are the key properties of methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1,3-benzothiazole-6-carboxylate?
methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 404.88 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 17128894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).