3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid

C13H19NO4S — CID 85378240

IUPAC3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid
SMILESCC(=Cc1csc(C)n1)C(O)CC(O)C(C)C(=O)O
InChIInChI=1S/C13H19NO4S/c1-7(4-10-6-19-9(3)14-10)11(15)5-12(16)8(2)13(17)18/h4,6,8,11-12,15-16H,5H2,1-3H3,(H,17,18)
InChIKeyDGVOKXGUGFTLRK-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.69
Rot. Bonds6

About 3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid

3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid (PubChem CID 85378240) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid.

Molecular Properties

Compound Name3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid
PubChem CID85378240
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid
SMILESCC(=Cc1csc(C)n1)C(O)CC(O)C(C)C(=O)O
InChIInChI=1S/C13H19NO4S/c1-7(4-10-6-19-9(3)14-10)11(15)5-12(16)8(2)13(17)18/h4,6,8,11-12,15-16H,5H2,1-3H3,(H,17,18)
InChIKeyDGVOKXGUGFTLRK-UHFFFAOYSA-N
XLogP1.69
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid
CID 11831158
(E,6R)-6-hydroxy-7-methyl-8-(2-methyl-1,3-thiazol-4-yl)oct-7-en-4-one
CID 101057774
(1E,3R,6E)-3-hydroxy-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,6-dien-5-one
CID 101057780
(1E,3R,5Z)-6-iodo-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-1,5-dien-3-ol
CID 59922940
(E)-2-methyl-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
CID 91864729
3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-en-2-one
CID 71356711
(4R,8Z,11S,12E)-11-hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
CID 101129993
4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen
CID 158873565
(12Z,16E)-1,1,3,7,15-pentahydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
CID 21341837
(2S)-5-[(2R,3S)-3-[(2S)-2-hydroxy-3-methyl-4-(2-methyl-1,3-thiazol-4-yl)but-3-enyl]-2-methyloxiran-2-yl]-2-methylpentanal
CID 90705568
2-methyl-4-(2-methylbut-1-enyl)-1,3-thiazole
CID 74067620
4-[2-(chloromethyl)-3-methylbut-1-enyl]-2-methyl-1,3-thiazole
CID 79334014

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid?
The IUPAC name of 3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid (CID 85378240) is 3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid.
What is the SMILES notation for 3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid?
The canonical SMILES for 3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid is CC(=Cc1csc(C)n1)C(O)CC(O)C(C)C(=O)O.
What is the InChIKey of 3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid?
The InChIKey is DGVOKXGUGFTLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-7(4-10-6-19-9(3)14-10)11(15)5-12(16)8(2)13(17)18/h4,6,8,11-12,15-16H,5H2,1-3H3,(H,17,18).
What are the key properties of 3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid?
3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid is sourced from PubChem (CID 85378240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).