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

C33H23N15O4S6 — CID 158331503

IUPAC2-(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
SMILESC[C@@H]1CSC(c2nc3ccc(N=[N+]=[N-])cc3s2)=N1.[N-]=[N+]=Nc1ccc2nc(C3=NC(C(=O)O)CS3)sc2c1.[N-]=[N+]=Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/2C11H7N5O2S2.C11H9N5S2/c2*12-16-15-5-1-2-6-8(3-5)20-10(13-6)9-14-7(4-19-9)11(17)18;1-6-5-17-10(13-6)11-14-8-3-2-7(15-16-12)4-9(8)18-11/h2*1-3,7H,4H2,(H,17,18);2-4,6H,5H2,1H3/t7-;;6-/m1.1/s1
InChIKeyGQBLCJAGMVGFPQ-CEQYPVTLSA-N
MW886.05 g/mol
LogP10.49
Rot. Bonds8

About 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

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 (PubChem CID 158331503) has the molecular formula C33H23N15O4S6 and a molecular weight of 886.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID158331503
Molecular FormulaC33H23N15O4S6
Molecular Weight886.05 g/mol
Exact Mass885.04
IUPAC Name2-(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
SMILESC[C@@H]1CSC(c2nc3ccc(N=[N+]=[N-])cc3s2)=N1.[N-]=[N+]=Nc1ccc2nc(C3=NC(C(=O)O)CS3)sc2c1.[N-]=[N+]=Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1
InChIInChI=1S/2C11H7N5O2S2.C11H9N5S2/c2*12-16-15-5-1-2-6-8(3-5)20-10(13-6)9-14-7(4-19-9)11(17)18;1-6-5-17-10(13-6)11-14-8-3-2-7(15-16-12)4-9(8)18-11/h2*1-3,7H,4H2,(H,17,18);2-4,6H,5H2,1H3/t7-;;6-/m1.1/s1
InChIKeyGQBLCJAGMVGFPQ-CEQYPVTLSA-N
XLogP10.49
TPSA296.63 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.05
LogP ≤ 510.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

2-(6-azido-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 129166456
(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
(4S)-2-[6-(tert-butylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 138518438
(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-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 58797784
2-[6-(diethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 59859445
(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
1-[(4S)-2-[6-(dimethylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 59805154
1-[2-[6-(2-phenylsulfanylethoxy)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
CID 121425984
(4S)-2-[6-[3-(4-acetyloxyphenyl)propyl]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 90436188

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CSC(c2nc3ccc(N=[N+]=[N-])cc3s2)=N1.[N-]=[N+]=Nc1ccc2nc(C3=NC(C(=O)O)CS3)sc2c1.[N-]=[N+]=Nc1ccc2nc(C3=N[C@@H](C(=O)O)CS3)sc2c1.
What is the InChIKey of 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?
The InChIKey is GQBLCJAGMVGFPQ-CEQYPVTLSA-N. The full InChI is InChI=1S/2C11H7N5O2S2.C11H9N5S2/c2*12-16-15-5-1-2-6-8(3-5)20-10(13-6)9-14-7(4-19-9)11(17)18;1-6-5-17-10(13-6)11-14-8-3-2-7(15-16-12)4-9(8)18-11/h2*1-3,7H,4H2,(H,17,18);2-4,6H,5H2,1H3/t7-;;6-/m1.1/s1.
What are the key properties of 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?
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 has a molecular weight of 886.05 g/mol, XLogP of 10.49, 8 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158331503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).