(4S)-2-[6-(sulfanylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C11H9N3O2S3 — CID 167282291

IUPAC(4S)-2-[6-(sulfanylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)[C@H]1CSC(c2nc3ccc(NS)cc3s2)=N1
InChIInChI=1S/C11H9N3O2S3/c15-11(16)7-4-18-9(13-7)10-12-6-2-1-5(14-17)3-8(6)19-10/h1-3,7,14,17H,4H2,(H,15,16)/t7-/m1/s1
InChIKeyDBGZUECOZYSSPQ-SSDOTTSWSA-N
MW311.41 g/mol
LogP2.50
Rot. Bonds3

About (4S)-2-[6-(sulfanylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

(4S)-2-[6-(sulfanylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 167282291) has the molecular formula C11H9N3O2S3 and a molecular weight of 311.41 g/mol. Its IUPAC name is (4S)-2-[6-(sulfanylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-[6-(sulfanylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID167282291
Molecular FormulaC11H9N3O2S3
Molecular Weight311.41 g/mol
Exact Mass310.99
IUPAC Name(4S)-2-[6-(sulfanylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)[C@H]1CSC(c2nc3ccc(NS)cc3s2)=N1
InChIInChI=1S/C11H9N3O2S3/c15-11(16)7-4-18-9(13-7)10-12-6-2-1-5(14-17)3-8(6)19-10/h1-3,7,14,17H,4H2,(H,15,16)/t7-/m1/s1
InChIKeyDBGZUECOZYSSPQ-SSDOTTSWSA-N
XLogP2.50
TPSA74.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4S)-2-[6-(sulfanylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

(4S)-2-[6-(tert-butylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 138518438
(4S)-2-(6-tert-butyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135207836
(4S)-2-(6-propan-2-yl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 118286689
2-(6-phosphanyloxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 155715648
(4S)-2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 58797784
(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-azido-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid;(4S)-2-(6-azido-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid;6-azido-2-[(4R)-4-methyl-4,5-dihydro-1,3-thiazol-2-yl]-1,3-benzothiazole
CID 158331503
1-[(4S)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 59805154
(4S)-2-[6-[3-(4-acetyloxyphenyl)propyl]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 90436188
(4S)-2-[6-[[4-[[3-methyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanoyl]amino]phenyl]methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 71292538

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[6-(sulfanylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of (4S)-2-[6-(sulfanylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 167282291) is (4S)-2-[6-(sulfanylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for (4S)-2-[6-(sulfanylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for (4S)-2-[6-(sulfanylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is O=C(O)[C@H]1CSC(c2nc3ccc(NS)cc3s2)=N1.
What is the InChIKey of (4S)-2-[6-(sulfanylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is DBGZUECOZYSSPQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H9N3O2S3/c15-11(16)7-4-18-9(13-7)10-12-6-2-1-5(14-17)3-8(6)19-10/h1-3,7,14,17H,4H2,(H,15,16)/t7-/m1/s1.
What are the key properties of (4S)-2-[6-(sulfanylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
(4S)-2-[6-(sulfanylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 311.41 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[6-(sulfanylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 167282291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).