propan-2-yl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate

C21H22N2O4S — CID 17128343

IUPACpropan-2-yl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCc1cc(C)cc(OCC(=O)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)c1
InChIInChI=1S/C21H22N2O4S/c1-12(2)27-20(25)15-5-6-17-18(10-15)28-21(22-17)23-19(24)11-26-16-8-13(3)7-14(4)9-16/h5-10,12H,11H2,1-4H3,(H,22,23,24)
InChIKeyAOCVKMHSQATCBL-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.50
Rot. Bonds6

About propan-2-yl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate

propan-2-yl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate (PubChem CID 17128343) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is propan-2-yl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate
PubChem CID17128343
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Namepropan-2-yl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate
SMILESCc1cc(C)cc(OCC(=O)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)c1
InChIInChI=1S/C21H22N2O4S/c1-12(2)27-20(25)15-5-6-17-18(10-15)28-21(22-17)23-19(24)11-26-16-8-13(3)7-14(4)9-16/h5-10,12H,11H2,1-4H3,(H,22,23,24)
InChIKeyAOCVKMHSQATCBL-UHFFFAOYSA-N
XLogP4.50
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,5-dimethylphenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 18854078
propan-2-yl 2-acetamido-1,3-benzothiazole-6-carboxylate
CID 15103757
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 23823732
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(4-propanoylphenoxy)acetamide
CID 7919939
propan-2-yl 2-(butanoylcarbamothioylamino)-1,3-benzothiazole-6-carboxylate
CID 17128406
propan-2-yl 2-[(4-methoxybenzoyl)carbamothioylamino]-1,3-benzothiazole-6-carboxylate
CID 17128384
butyl 2-[[2-(4-ethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17127846
ethyl 2-(3-methylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 29246675
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(3-methylphenoxy)acetamide
CID 43952170
2-(3-acetylphenoxy)-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 2701448
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(2,4,6-trimethylphenoxy)acetamide
CID 7926150
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-[4-(4-methylphenyl)phenoxy]acetamide
CID 19173855

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The IUPAC name of propan-2-yl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate (CID 17128343) is propan-2-yl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for propan-2-yl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for propan-2-yl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate is Cc1cc(C)cc(OCC(=O)Nc2nc3ccc(C(=O)OC(C)C)cc3s2)c1.
What is the InChIKey of propan-2-yl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
The InChIKey is AOCVKMHSQATCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-12(2)27-20(25)15-5-6-17-18(10-15)28-21(22-17)23-19(24)11-26-16-8-13(3)7-14(4)9-16/h5-10,12H,11H2,1-4H3,(H,22,23,24).
What are the key properties of propan-2-yl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate?
propan-2-yl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 17128343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).