(E)-but-2-ene;2,3-dimethoxyprop-1-ene;2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methyl-1,3-thiazole-4-carboxamide

C24H30FN3O3S2 — CID 143320558

IUPAC(E)-but-2-ene;2,3-dimethoxyprop-1-ene;2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESC/C=C/C.C=C(COC)OC.CNC(=O)c1csc(-c2sc(C)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C15H12FN3OS2.C5H10O2.C4H8/c1-8-18-12(9-3-5-10(16)6-4-9)13(22-8)15-19-11(7-21-15)14(20)17-2;1-5(7-3)4-6-2;1-3-4-2/h3-7H,1-2H3,(H,17,20);1,4H2,2-3H3;3-4H,1-2H3/b;;4-3+
InChIKeyPWEAPULMBTWKNX-VJJINTEWSA-N
MW491.65 g/mol
LogP6.12
Rot. Bonds6

About (E)-but-2-ene;2,3-dimethoxyprop-1-ene;2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methyl-1,3-thiazole-4-carboxamide

(E)-but-2-ene;2,3-dimethoxyprop-1-ene;2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 143320558) has the molecular formula C24H30FN3O3S2 and a molecular weight of 491.65 g/mol. Its IUPAC name is (E)-but-2-ene;2,3-dimethoxyprop-1-ene;2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name(E)-but-2-ene;2,3-dimethoxyprop-1-ene;2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methyl-1,3-thiazole-4-carboxamide
PubChem CID143320558
Molecular FormulaC24H30FN3O3S2
Molecular Weight491.65 g/mol
Exact Mass491.17
IUPAC Name(E)-but-2-ene;2,3-dimethoxyprop-1-ene;2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methyl-1,3-thiazole-4-carboxamide
SMILESC/C=C/C.C=C(COC)OC.CNC(=O)c1csc(-c2sc(C)nc2-c2ccc(F)cc2)n1
InChIInChI=1S/C15H12FN3OS2.C5H10O2.C4H8/c1-8-18-12(9-3-5-10(16)6-4-9)13(22-8)15-19-11(7-21-15)14(20)17-2;1-5(7-3)4-6-2;1-3-4-2/h3-7H,1-2H3,(H,17,20);1,4H2,2-3H3;3-4H,1-2H3/b;;4-3+
InChIKeyPWEAPULMBTWKNX-VJJINTEWSA-N
XLogP6.12
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-but-2-ene;2,3-dimethoxyprop-1-ene;2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methyl-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

1-[2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazol-4-yl]ethanone;(2,3,4,5,6-pentafluorophenyl) 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1,3-thiazole-4-carboxylate
CID 159383189
2-(4-fluorophenyl)-N-[(E)-pent-3-enyl]-1,3-thiazole-4-carboxamide
CID 86952853
methyl 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 67325329
2-(4-fluorophenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 18097614
2-(3,4-difluorophenyl)-N-[5-(methylcarbamoyl)-1H-pyrazol-3-yl]-1,3-thiazole-4-carboxamide
CID 167902187
methyl 2-[[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 78814304
2-(4-fluorophenyl)-N-[(2R)-1-methoxypropan-2-yl]sulfonyl-1,3-thiazole-4-carboxamide
CID 99130242
[2-(methylcarbamoylamino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-thiazole-4-carboxylate
CID 8824461
1-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]ethanone
CID 64542603
2-(4-fluorophenyl)-N-(3-hydroxypropyl)-1,3-thiazole-4-carboxamide
CID 78854756
methyl 5-[[[2-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]methyl]-2-methylfuran-3-carboxylate
CID 78861276
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 9046504

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-ene;2,3-dimethoxyprop-1-ene;2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of (E)-but-2-ene;2,3-dimethoxyprop-1-ene;2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methyl-1,3-thiazole-4-carboxamide (CID 143320558) is (E)-but-2-ene;2,3-dimethoxyprop-1-ene;2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for (E)-but-2-ene;2,3-dimethoxyprop-1-ene;2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for (E)-but-2-ene;2,3-dimethoxyprop-1-ene;2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methyl-1,3-thiazole-4-carboxamide is C/C=C/C.C=C(COC)OC.CNC(=O)c1csc(-c2sc(C)nc2-c2ccc(F)cc2)n1.
What is the InChIKey of (E)-but-2-ene;2,3-dimethoxyprop-1-ene;2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is PWEAPULMBTWKNX-VJJINTEWSA-N. The full InChI is InChI=1S/C15H12FN3OS2.C5H10O2.C4H8/c1-8-18-12(9-3-5-10(16)6-4-9)13(22-8)15-19-11(7-21-15)14(20)17-2;1-5(7-3)4-6-2;1-3-4-2/h3-7H,1-2H3,(H,17,20);1,4H2,2-3H3;3-4H,1-2H3/b;;4-3+.
What are the key properties of (E)-but-2-ene;2,3-dimethoxyprop-1-ene;2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methyl-1,3-thiazole-4-carboxamide?
(E)-but-2-ene;2,3-dimethoxyprop-1-ene;2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 491.65 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-ene;2,3-dimethoxyprop-1-ene;2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 143320558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).