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

C11H8N2O2S2 — CID 58797784

IUPAC(4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)[C@H]1CSC(c2nc3ccccc3s2)=N1
InChIInChI=1S/C11H8N2O2S2/c14-11(15)7-5-16-9(13-7)10-12-6-3-1-2-4-8(6)17-10/h1-4,7H,5H2,(H,14,15)/t7-/m1/s1
InChIKeySVVRFTXLHTTYAG-SSDOTTSWSA-N
MW264.33 g/mol
LogP2.24
Rot. Bonds2

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

(4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 58797784) has the molecular formula C11H8N2O2S2 and a molecular weight of 264.33 g/mol. Its IUPAC name is (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID58797784
Molecular FormulaC11H8N2O2S2
Molecular Weight264.33 g/mol
Exact Mass264.00
IUPAC Name(4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)[C@H]1CSC(c2nc3ccccc3s2)=N1
InChIInChI=1S/C11H8N2O2S2/c14-11(15)7-5-16-9(13-7)10-12-6-3-1-2-4-8(6)17-10/h1-4,7H,5H2,(H,14,15)/t7-/m1/s1
InChIKeySVVRFTXLHTTYAG-SSDOTTSWSA-N
XLogP2.24
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]ethanone;ethane
CID 165012603
(4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135207836
2-hydroxyethyl (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 58797729
2-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]prop-2-enenitrile
CID 134439544
(4S)-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 118286689
(4S)-2-[6-(sulfanylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 167282291
2-(6-phosphanyloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 155715648
(4S)-2-[6-[[2-[(4R)-4-carboxy-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazol-6-yl]oxymethoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 59859459
2-(6-azido-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 129166456
2-[6-(diethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 59859445
2-[6-(2-diphenylphosphanylbenzoyl)oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 146168249
2-(5,7-difluoro-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 171374286

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 58797784) is (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is O=C(O)[C@H]1CSC(c2nc3ccccc3s2)=N1.
What is the InChIKey of (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is SVVRFTXLHTTYAG-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H8N2O2S2/c14-11(15)7-5-16-9(13-7)10-12-6-3-1-2-4-8(6)17-10/h1-4,7H,5H2,(H,14,15)/t7-/m1/s1.
What are the key properties of (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 264.33 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 58797784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).