(E,3S,4R)-4-methoxy-3-methyl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hex-5-en-2-one

C17H22N2O2S2 — CID 11187226

IUPAC(E,3S,4R)-4-methoxy-3-methyl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hex-5-en-2-one
SMILESCO[C@H](/C=C/c1csc(-c2csc(C(C)C)n2)n1)[C@H](C)C(C)=O
InChIInChI=1S/C17H22N2O2S2/c1-10(2)16-19-14(9-23-16)17-18-13(8-22-17)6-7-15(21-5)11(3)12(4)20/h6-11,15H,1-5H3/b7-6+/t11-,15-/m1/s1
InChIKeyDYTYLMNUPWHHGQ-QGGFIBCDSA-N
MW350.51 g/mol
LogP4.64
Rot. Bonds7

About (E,3S,4R)-4-methoxy-3-methyl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hex-5-en-2-one

(E,3S,4R)-4-methoxy-3-methyl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hex-5-en-2-one (PubChem CID 11187226) has the molecular formula C17H22N2O2S2 and a molecular weight of 350.51 g/mol. Its IUPAC name is (E,3S,4R)-4-methoxy-3-methyl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hex-5-en-2-one.

Molecular Properties

Compound Name(E,3S,4R)-4-methoxy-3-methyl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hex-5-en-2-one
PubChem CID11187226
Molecular FormulaC17H22N2O2S2
Molecular Weight350.51 g/mol
Exact Mass350.11
IUPAC Name(E,3S,4R)-4-methoxy-3-methyl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hex-5-en-2-one
SMILESCO[C@H](/C=C/c1csc(-c2csc(C(C)C)n2)n1)[C@H](C)C(C)=O
InChIInChI=1S/C17H22N2O2S2/c1-10(2)16-19-14(9-23-16)17-18-13(8-22-17)6-7-15(21-5)11(3)12(4)20/h6-11,15H,1-5H3/b7-6+/t11-,15-/m1/s1
InChIKeyDYTYLMNUPWHHGQ-QGGFIBCDSA-N
XLogP4.64
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(E,3R,4S)-4-methoxy-3-methyl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hex-5-en-2-one
CID 11152306
(2E,4R,5S,6E)-7-[2-[2-(1-hydroxyethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienamide
CID 23242186
methyl (E)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]prop-2-enoate
CID 10891728
methyl (2E,4R,5S,6E)-7-[2-(2-butan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienoate
CID 10789078
methyl (2E,4R,5S,6Z)-3-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate
CID 11039040
methyl (2E,4R,5S,6E)-7-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienoate
CID 10835304
3,5-dimethoxy-4-methyl-7-[2-[2-[4-(3-propan-2-yloxiran-2-yl)but-3-en-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide
CID 162926102
(2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-[(E,2S)-4-[(2R,3S)-3-propan-2-yloxiran-2-yl]but-3-en-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienamide
CID 162926103
methyl (2Z,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-(2-methyloxiran-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate
CID 101040932
(E,4S,5S)-3,5-dimethoxy-4-methyl-7-[2-[2-[(2S,3E,5E)-7-methylocta-3,5-dien-2-yl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hept-6-enamide
CID 5326795
(2E,6E)-3,5-dimethoxy-7-[2-(1-methoxyethyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dien-1-one;yttrium
CID 59943982
(4E,6R,7S,8E)-9-[2-(1-ethoxyethyl)-1,3-thiazol-4-yl]-5,7-dimethoxy-6-methylnona-4,8-dien-3-one
CID 101061314

Frequently Asked Questions

What is the IUPAC name of (E,3S,4R)-4-methoxy-3-methyl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hex-5-en-2-one?
The IUPAC name of (E,3S,4R)-4-methoxy-3-methyl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hex-5-en-2-one (CID 11187226) is (E,3S,4R)-4-methoxy-3-methyl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hex-5-en-2-one.
What is the SMILES notation for (E,3S,4R)-4-methoxy-3-methyl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hex-5-en-2-one?
The canonical SMILES for (E,3S,4R)-4-methoxy-3-methyl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hex-5-en-2-one is CO[C@H](/C=C/c1csc(-c2csc(C(C)C)n2)n1)[C@H](C)C(C)=O.
What is the InChIKey of (E,3S,4R)-4-methoxy-3-methyl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hex-5-en-2-one?
The InChIKey is DYTYLMNUPWHHGQ-QGGFIBCDSA-N. The full InChI is InChI=1S/C17H22N2O2S2/c1-10(2)16-19-14(9-23-16)17-18-13(8-22-17)6-7-15(21-5)11(3)12(4)20/h6-11,15H,1-5H3/b7-6+/t11-,15-/m1/s1.
What are the key properties of (E,3S,4R)-4-methoxy-3-methyl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hex-5-en-2-one?
(E,3S,4R)-4-methoxy-3-methyl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hex-5-en-2-one has a molecular weight of 350.51 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4R)-4-methoxy-3-methyl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hex-5-en-2-one is sourced from PubChem (CID 11187226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).