[2-(4-tert-butylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

C20H20N2O3S — CID 4798875

IUPAC[2-(4-tert-butylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc3ncsc3c2)cc1
InChIInChI=1S/C20H20N2O3S/c1-20(2,3)14-5-7-15(8-6-14)22-18(23)11-25-19(24)13-4-9-16-17(10-13)26-12-21-16/h4-10,12H,11H2,1-3H3,(H,22,23)
InChIKeyZGGJUOVYQBZEIE-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.39
Rot. Bonds4

About [2-(4-tert-butylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate

[2-(4-tert-butylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (PubChem CID 4798875) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[2-(4-tert-butylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
PubChem CID4798875
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name[2-(4-tert-butylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
SMILESCC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc3ncsc3c2)cc1
InChIInChI=1S/C20H20N2O3S/c1-20(2,3)14-5-7-15(8-6-14)22-18(23)11-25-19(24)13-4-9-16-17(10-13)26-12-21-16/h4-10,12H,11H2,1-3H3,(H,22,23)
InChIKeyZGGJUOVYQBZEIE-UHFFFAOYSA-N
XLogP4.39
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate (CID 4798875) is [2-(4-tert-butylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccc3ncsc3c2)cc1.
What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is ZGGJUOVYQBZEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-20(2,3)14-5-7-15(8-6-14)22-18(23)11-25-19(24)13-4-9-16-17(10-13)26-12-21-16/h4-10,12H,11H2,1-3H3,(H,22,23).
What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate?
[2-(4-tert-butylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 368.46 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4798875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).