(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

C18H23N3O4S2 — CID 23242186

IUPAC(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
SMILESCO/C(=C/C(N)=O)[C@H](C)[C@H](/C=C/c1csc(-c2csc(C(C)O)n2)n1)OC
InChIInChI=1S/C18H23N3O4S2/c1-10(15(25-4)7-16(19)23)14(24-3)6-5-12-8-26-18(20-12)13-9-27-17(21-13)11(2)22/h5-11,14,22H,1-4H3,(H2,19,23)/b6-5+,15-7+/t10-,11?,14+/m1/s1
InChIKeyZJQOTAHSPZKZFD-IFRFMEILSA-N
MW409.53 g/mol
LogP3.00
Rot. Bonds9

About (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

(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 (PubChem CID 23242186) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23242186
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC Name(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
SMILESCO/C(=C/C(N)=O)[C@H](C)[C@H](/C=C/c1csc(-c2csc(C(C)O)n2)n1)OC
InChIInChI=1S/C18H23N3O4S2/c1-10(15(25-4)7-16(19)23)14(24-3)6-5-12-8-26-18(20-12)13-9-27-17(21-13)11(2)22/h5-11,14,22H,1-4H3,(H2,19,23)/b6-5+,15-7+/t10-,11?,14+/m1/s1
InChIKeyZJQOTAHSPZKZFD-IFRFMEILSA-N
XLogP3.00
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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 (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
(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
(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
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
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 (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
(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
(2E,6E)-3,5-dimethoxy-7-[2-(1-methoxyethyl)-1,3-thiazol-4-yl]-4-methylhepta-2,6-dien-1-one;yttrium
CID 59943982
(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,4S,5R,6E)-3,5-dimethoxy-4-methyl-7-phenylhepta-2,6-dienamide
CID 70268630

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO/C(=C/C(N)=O)[C@H](C)[C@H](/C=C/c1csc(-c2csc(C(C)O)n2)n1)OC.
What is the InChIKey of (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?
The InChIKey is ZJQOTAHSPZKZFD-IFRFMEILSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c1-10(15(25-4)7-16(19)23)14(24-3)6-5-12-8-26-18(20-12)13-9-27-17(21-13)11(2)22/h5-11,14,22H,1-4H3,(H2,19,23)/b6-5+,15-7+/t10-,11?,14+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 409.53 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23242186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).