(2R,3R)-2,3-dihydroxybutanedioic acid;(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride

C14H24ClN3O6S — CID 10294259

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride
SMILESCCCN[C@H]1CCc2nc(N)sc2C1.Cl.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C10H17N3S.C4H6O6.ClH/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;5-1(3(7)8)2(6)4(9)10;/h7,12H,2-6H2,1H3,(H2,11,13);1-2,5-6H,(H,7,8)(H,9,10);1H/t7-;1-,2-;/m01./s1
InChIKeyXIJQZRXLNKDDNB-RADJLRAZSA-N
MW397.88 g/mol
LogP-0.12
Rot. Bonds6

About (2R,3R)-2,3-dihydroxybutanedioic acid;(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride

(2R,3R)-2,3-dihydroxybutanedioic acid;(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride (PubChem CID 10294259) has the molecular formula C14H24ClN3O6S and a molecular weight of 397.88 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride
PubChem CID10294259
Molecular FormulaC14H24ClN3O6S
Molecular Weight397.88 g/mol
Exact Mass397.11
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride
SMILESCCCN[C@H]1CCc2nc(N)sc2C1.Cl.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C10H17N3S.C4H6O6.ClH/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;5-1(3(7)8)2(6)4(9)10;/h7,12H,2-6H2,1H3,(H2,11,13);1-2,5-6H,(H,7,8)(H,9,10);1H/t7-;1-,2-;/m01./s1
InChIKeyXIJQZRXLNKDDNB-RADJLRAZSA-N
XLogP-0.12
TPSA166.00 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.88
LogP ≤ 5-0.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride (CID 10294259) is (2R,3R)-2,3-dihydroxybutanedioic acid;(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride is CCCN[C@H]1CCc2nc(N)sc2C1.Cl.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride?
The InChIKey is XIJQZRXLNKDDNB-RADJLRAZSA-N. The full InChI is InChI=1S/C10H17N3S.C4H6O6.ClH/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8;5-1(3(7)8)2(6)4(9)10;/h7,12H,2-6H2,1H3,(H2,11,13);1-2,5-6H,(H,7,8)(H,9,10);1H/t7-;1-,2-;/m01./s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride?
(2R,3R)-2,3-dihydroxybutanedioic acid;(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride has a molecular weight of 397.88 g/mol, XLogP of -0.12, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;(6S)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride is sourced from PubChem (CID 10294259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).