[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate

C20H17NO6S — CID 43055914

IUPAC[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)c2nc(-c3ccco3)sc2C)c(OC)c1
InChIInChI=1S/C20H17NO6S/c1-12-18(21-19(28-12)15-5-4-10-26-15)20(23)27-14-8-6-13(11-16(14)24-2)7-9-17(22)25-3/h4-11H,1-3H3/b9-7+
InChIKeyKMIANIXXDMPBNN-VQHVLOKHSA-N
MW399.42 g/mol
LogP4.13
Rot. Bonds6

About [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate

[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate (PubChem CID 43055914) has the molecular formula C20H17NO6S and a molecular weight of 399.42 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
PubChem CID43055914
Molecular FormulaC20H17NO6S
Molecular Weight399.42 g/mol
Exact Mass399.08
IUPAC Name[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)/C=C/c1ccc(OC(=O)c2nc(-c3ccco3)sc2C)c(OC)c1
InChIInChI=1S/C20H17NO6S/c1-12-18(21-19(28-12)15-5-4-10-26-15)20(23)27-14-8-6-13(11-16(14)24-2)7-9-17(22)25-3/h4-11H,1-3H3/b9-7+
InChIKeyKMIANIXXDMPBNN-VQHVLOKHSA-N
XLogP4.13
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 55568325
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 36828005
N-[1-(2,5-dimethoxyphenyl)ethyl]-2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxamide
CID 55572070
butyl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 112725402
[2-methoxy-4-(3-methoxy-3-oxoprop-1-enyl)phenyl] 2-acetyloxybenzoate
CID 141046408
1,3-benzodioxol-5-yl 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate
CID 43055786
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 36827938
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-iodobenzoate
CID 36827995
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 32738933
[4-[(Z)-[(4,5-dimethyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 126068737
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 36827910
methyl 3-[4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-3-methoxyphenyl]prop-2-enoate
CID 175130473

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate (CID 43055914) is [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate is COC(=O)/C=C/c1ccc(OC(=O)c2nc(-c3ccco3)sc2C)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is KMIANIXXDMPBNN-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H17NO6S/c1-12-18(21-19(28-12)15-5-4-10-26-15)20(23)27-14-8-6-13(11-16(14)24-2)7-9-17(22)25-3/h4-11H,1-3H3/b9-7+.
What are the key properties of [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate?
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 399.42 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-(furan-2-yl)-5-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 43055914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).