(2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentane-1,1-diol

C15H20N6O2S — CID 129273726

IUPAC(2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentane-1,1-diol
SMILESCCC[C@H](C(O)O)[C@H](Cc1cccc2sc(N)nc12)c1nn[nH]n1
InChIInChI=1S/C15H20N6O2S/c1-2-4-9(14(22)23)10(13-18-20-21-19-13)7-8-5-3-6-11-12(8)17-15(16)24-11/h3,5-6,9-10,14,22-23H,2,4,7H2,1H3,(H2,16,17)(H,18,19,20,21)/t9-,10-/m0/s1
InChIKeyWBZIVEVXZXXCDU-UWVGGRQHSA-N
MW348.43 g/mol
LogP1.44
Rot. Bonds7

About (2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentane-1,1-diol

(2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentane-1,1-diol (PubChem CID 129273726) has the molecular formula C15H20N6O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is (2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentane-1,1-diol.

Molecular Properties

Compound Name(2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentane-1,1-diol
PubChem CID129273726
Molecular FormulaC15H20N6O2S
Molecular Weight348.43 g/mol
Exact Mass348.14
IUPAC Name(2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentane-1,1-diol
SMILESCCC[C@H](C(O)O)[C@H](Cc1cccc2sc(N)nc12)c1nn[nH]n1
InChIInChI=1S/C15H20N6O2S/c1-2-4-9(14(22)23)10(13-18-20-21-19-13)7-8-5-3-6-11-12(8)17-15(16)24-11/h3,5-6,9-10,14,22-23H,2,4,7H2,1H3,(H2,16,17)(H,18,19,20,21)/t9-,10-/m0/s1
InChIKeyWBZIVEVXZXXCDU-UWVGGRQHSA-N
XLogP1.44
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentane-1,1-diol?
The IUPAC name of (2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentane-1,1-diol (CID 129273726) is (2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentane-1,1-diol.
What is the SMILES notation for (2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentane-1,1-diol?
The canonical SMILES for (2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentane-1,1-diol is CCC[C@H](C(O)O)[C@H](Cc1cccc2sc(N)nc12)c1nn[nH]n1.
What is the InChIKey of (2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentane-1,1-diol?
The InChIKey is WBZIVEVXZXXCDU-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H20N6O2S/c1-2-4-9(14(22)23)10(13-18-20-21-19-13)7-8-5-3-6-11-12(8)17-15(16)24-11/h3,5-6,9-10,14,22-23H,2,4,7H2,1H3,(H2,16,17)(H,18,19,20,21)/t9-,10-/m0/s1.
What are the key properties of (2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentane-1,1-diol?
(2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentane-1,1-diol has a molecular weight of 348.43 g/mol, XLogP of 1.44, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1S)-2-(2-amino-1,3-benzothiazol-4-yl)-1-(2H-tetrazol-5-yl)ethyl]pentane-1,1-diol is sourced from PubChem (CID 129273726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).