(4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C15H16N2O2S2 — CID 135207836

IUPAC(4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)c1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/C15H16N2O2S2/c1-15(2,3)8-4-5-9-11(6-8)21-13(16-9)12-17-10(7-20-12)14(18)19/h4-6,10H,7H2,1-3H3,(H,18,19)/t10-/m1/s1
InChIKeyBSKFMYDDIBLRPZ-SNVBAGLBSA-N
MW320.44 g/mol
LogP3.54
Rot. Bonds2

About (4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 135207836) has the molecular formula C15H16N2O2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is (4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID135207836
Molecular FormulaC15H16N2O2S2
Molecular Weight320.44 g/mol
Exact Mass320.07
IUPAC Name(4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)c1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/C15H16N2O2S2/c1-15(2,3)8-4-5-9-11(6-8)21-13(16-9)12-17-10(7-20-12)14(18)19/h4-6,10H,7H2,1-3H3,(H,18,19)/t10-/m1/s1
InChIKeyBSKFMYDDIBLRPZ-SNVBAGLBSA-N
XLogP3.54
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 135207836) is (4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is CC(C)(C)c1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1.
What is the InChIKey of (4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is BSKFMYDDIBLRPZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16N2O2S2/c1-15(2,3)8-4-5-9-11(6-8)21-13(16-9)12-17-10(7-20-12)14(18)19/h4-6,10H,7H2,1-3H3,(H,18,19)/t10-/m1/s1.
What are the key properties of (4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 320.44 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 135207836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).