(E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid

C10H13NO3S — CID 11831158

IUPAC(E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid
SMILESC/C(=C\c1csc(C)n1)[C@@H](O)CC(=O)O
InChIInChI=1S/C10H13NO3S/c1-6(9(12)4-10(13)14)3-8-5-15-7(2)11-8/h3,5,9,12H,4H2,1-2H3,(H,13,14)/b6-3+/t9-/m0/s1
InChIKeyDVUUFZKXCJRHMJ-SWTNXBIASA-N
MW227.28 g/mol
LogP1.69
Rot. Bonds4

About (E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid

(E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid (PubChem CID 11831158) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is (E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid.

Molecular Properties

Compound Name(E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid
PubChem CID11831158
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name(E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid
SMILESC/C(=C\c1csc(C)n1)[C@@H](O)CC(=O)O
InChIInChI=1S/C10H13NO3S/c1-6(9(12)4-10(13)14)3-8-5-15-7(2)11-8/h3,5,9,12H,4H2,1-2H3,(H,13,14)/b6-3+/t9-/m0/s1
InChIKeyDVUUFZKXCJRHMJ-SWTNXBIASA-N
XLogP1.69
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
3,5-dihydroxy-2,6-dimethyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid
CID 85378240
(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
2-methyl-4-(2-methylbut-1-enyl)-1,3-thiazole
CID 74067620
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid
CID 91344215
4-[(3S)-6-iodo-3-methoxy-2-methylhexa-1,5-dienyl]-2-methyl-1,3-thiazole
CID 91359235
4-[(Z)-2-bromoprop-1-enyl]-2-methyl-1,3-thiazole
CID 177461796
4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen
CID 158873565

Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid?
The IUPAC name of (E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid (CID 11831158) is (E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid.
What is the SMILES notation for (E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid?
The canonical SMILES for (E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid is C/C(=C\c1csc(C)n1)[C@@H](O)CC(=O)O.
What is the InChIKey of (E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid?
The InChIKey is DVUUFZKXCJRHMJ-SWTNXBIASA-N. The full InChI is InChI=1S/C10H13NO3S/c1-6(9(12)4-10(13)14)3-8-5-15-7(2)11-8/h3,5,9,12H,4H2,1-2H3,(H,13,14)/b6-3+/t9-/m0/s1.
What are the key properties of (E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid?
(E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid has a molecular weight of 227.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-hydroxy-4-methyl-5-(2-methyl-1,3-thiazol-4-yl)pent-4-enoic acid is sourced from PubChem (CID 11831158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).