2-hydroxyethyl (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate

C13H12N2O3S2 — CID 58797729

IUPAC2-hydroxyethyl (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESO=C(OCCO)[C@H]1CSC(c2nc3ccccc3s2)=N1
InChIInChI=1S/C13H12N2O3S2/c16-5-6-18-13(17)9-7-19-11(15-9)12-14-8-3-1-2-4-10(8)20-12/h1-4,9,16H,5-7H2/t9-/m1/s1
InChIKeyLPFFTUFSROZGPV-SECBINFHSA-N
MW308.38 g/mol
LogP1.69
Rot. Bonds4

About 2-hydroxyethyl (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate

2-hydroxyethyl (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 58797729) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-hydroxyethyl (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name2-hydroxyethyl (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID58797729
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Name2-hydroxyethyl (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESO=C(OCCO)[C@H]1CSC(c2nc3ccccc3s2)=N1
InChIInChI=1S/C13H12N2O3S2/c16-5-6-18-13(17)9-7-19-11(15-9)12-14-8-3-1-2-4-10(8)20-12/h1-4,9,16H,5-7H2/t9-/m1/s1
InChIKeyLPFFTUFSROZGPV-SECBINFHSA-N
XLogP1.69
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of 2-hydroxyethyl (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 58797729) is 2-hydroxyethyl (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for 2-hydroxyethyl (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for 2-hydroxyethyl (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate is O=C(OCCO)[C@H]1CSC(c2nc3ccccc3s2)=N1.
What is the InChIKey of 2-hydroxyethyl (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is LPFFTUFSROZGPV-SECBINFHSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c16-5-6-18-13(17)9-7-19-11(15-9)12-14-8-3-1-2-4-10(8)20-12/h1-4,9,16H,5-7H2/t9-/m1/s1.
What are the key properties of 2-hydroxyethyl (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate?
2-hydroxyethyl (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 58797729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).