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

C12H17NO4S — CID 11140218

IUPAC(E)-3,5-dihydroxy-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid
SMILESC/C(=C\c1csc(C)n1)C(O)CC(O)CC(=O)O
InChIInChI=1S/C12H17NO4S/c1-7(3-9-6-18-8(2)13-9)11(15)4-10(14)5-12(16)17/h3,6,10-11,14-15H,4-5H2,1-2H3,(H,16,17)/b7-3+
InChIKeySUXRZNCKCABHKR-XVNBXDOJSA-N
MW271.34 g/mol
LogP1.44
Rot. Bonds6

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

(E)-3,5-dihydroxy-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid (PubChem CID 11140218) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is (E)-3,5-dihydroxy-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid.

Molecular Properties

Compound Name(E)-3,5-dihydroxy-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid
PubChem CID11140218
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name(E)-3,5-dihydroxy-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid
SMILESC/C(=C\c1csc(C)n1)C(O)CC(O)CC(=O)O
InChIInChI=1S/C12H17NO4S/c1-7(3-9-6-18-8(2)13-9)11(15)4-10(14)5-12(16)17/h3,6,10-11,14-15H,4-5H2,1-2H3,(H,16,17)/b7-3+
InChIKeySUXRZNCKCABHKR-XVNBXDOJSA-N
XLogP1.44
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (E)-3,5-dihydroxy-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Epothilone D
CID 447865
Epothilone C
CID 9891226
(4S,7R,8S,9S,11E,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 10278051
(1S,3S,7S,10R,11S,12S,16S)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4-oxabicyclo[14.1.0]heptadecane-5,9-dione
CID 9957284
(4S,7R,8S,9S,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 6520114
(4S,7R,8S,9S,11E,13Z,16S)-4,8-dihydroxy-5,7,9,13-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione
CID 10344881
9-Oxoepothilone D
CID 11191366
Kos-1584
CID 6918835
(4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione
CID 145988623
(4S,7R,8S,9S,10R,13Z,16S)-4,8-dihydroxy-5,5,7,9,10,13-hexamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
CID 52950823
Epothilone C6
CID 9826235
Epothilone C3
CID 9912251

Frequently Asked Questions

What is the IUPAC name of (E)-3,5-dihydroxy-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid?
The IUPAC name of (E)-3,5-dihydroxy-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid (CID 11140218) is (E)-3,5-dihydroxy-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid.
What is the SMILES notation for (E)-3,5-dihydroxy-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid?
The canonical SMILES for (E)-3,5-dihydroxy-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid is C/C(=C\c1csc(C)n1)C(O)CC(O)CC(=O)O.
What is the InChIKey of (E)-3,5-dihydroxy-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid?
The InChIKey is SUXRZNCKCABHKR-XVNBXDOJSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-7(3-9-6-18-8(2)13-9)11(15)4-10(14)5-12(16)17/h3,6,10-11,14-15H,4-5H2,1-2H3,(H,16,17)/b7-3+.
What are the key properties of (E)-3,5-dihydroxy-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid?
(E)-3,5-dihydroxy-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,5-dihydroxy-6-methyl-7-(2-methyl-1,3-thiazol-4-yl)hept-6-enoic acid is sourced from PubChem (CID 11140218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).