methyl 2-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]-1,3-thiazole-5-carboxylate

C17H18N2O5S — CID 18103816

IUPACmethyl 2-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]-1,3-thiazole-5-carboxylate
SMILESC=CCc1cc(C(=O)Nc2ncc(C(=O)OC)s2)cc(OC)c1OC
InChIInChI=1S/C17H18N2O5S/c1-5-6-10-7-11(8-12(22-2)14(10)23-3)15(20)19-17-18-9-13(25-17)16(21)24-4/h5,7-9H,1,6H2,2-4H3,(H,18,19,20)
InChIKeyZPKUJRGNYJUVMO-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.93
Rot. Bonds7

About methyl 2-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]-1,3-thiazole-5-carboxylate

methyl 2-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 18103816) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is methyl 2-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID18103816
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC Namemethyl 2-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]-1,3-thiazole-5-carboxylate
SMILESC=CCc1cc(C(=O)Nc2ncc(C(=O)OC)s2)cc(OC)c1OC
InChIInChI=1S/C17H18N2O5S/c1-5-6-10-7-11(8-12(22-2)14(10)23-3)15(20)19-17-18-9-13(25-17)16(21)24-4/h5,7-9H,1,6H2,2-4H3,(H,18,19,20)
InChIKeyZPKUJRGNYJUVMO-UHFFFAOYSA-N
XLogP2.93
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 155176323
methyl 3-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]thiophene-2-carboxylate
CID 43034629
N-[4-(2-amino-2-oxoethyl)-1,3-thiazol-2-yl]-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 17424042
N-[2-(ethylaminomethyl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 119440133
N-[2-(ethylamino)-2-oxoethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 18145820
N-(2-bromophenyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 31841522
N-(2-fluorophenyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 17413361
N-(3-chloro-4-methoxyphenyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 27256082
3,4-dimethoxy-N-(3-methylbutan-2-yl)-5-prop-2-enylbenzamide
CID 43035063
3,4-dimethoxy-N-(2-methylpropyl)-5-prop-2-enylbenzamide
CID 18106056
N-(2-acetylphenyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 31842136
3,4-dimethoxy-N-(5-methylhexan-2-yl)-5-prop-2-enylbenzamide
CID 55451236

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]-1,3-thiazole-5-carboxylate (CID 18103816) is methyl 2-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]-1,3-thiazole-5-carboxylate is C=CCc1cc(C(=O)Nc2ncc(C(=O)OC)s2)cc(OC)c1OC.
What is the InChIKey of methyl 2-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is ZPKUJRGNYJUVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-5-6-10-7-11(8-12(22-2)14(10)23-3)15(20)19-17-18-9-13(25-17)16(21)24-4/h5,7-9H,1,6H2,2-4H3,(H,18,19,20).
What are the key properties of methyl 2-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]-1,3-thiazole-5-carboxylate?
methyl 2-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-dimethoxy-5-prop-2-enylbenzoyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18103816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).