3-methoxyprop-2-enoic acid;2-methylsulfanyl-4-(phenoxymethyl)-1,3-thiazole

C15H17NO4S2 — CID 67836859

IUPAC3-methoxyprop-2-enoic acid;2-methylsulfanyl-4-(phenoxymethyl)-1,3-thiazole
SMILESCOC=CC(=O)O.CSc1nc(COc2ccccc2)cs1
InChIInChI=1S/C11H11NOS2.C4H6O3/c1-14-11-12-9(8-15-11)7-13-10-5-3-2-4-6-10;1-7-3-2-4(5)6/h2-6,8H,7H2,1H3;2-3H,1H3,(H,5,6)
InChIKeyNOIYCNOMXNPEBV-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.68
Rot. Bonds6

About 3-methoxyprop-2-enoic acid;2-methylsulfanyl-4-(phenoxymethyl)-1,3-thiazole

3-methoxyprop-2-enoic acid;2-methylsulfanyl-4-(phenoxymethyl)-1,3-thiazole (PubChem CID 67836859) has the molecular formula C15H17NO4S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-methoxyprop-2-enoic acid;2-methylsulfanyl-4-(phenoxymethyl)-1,3-thiazole.

Molecular Properties

Compound Name3-methoxyprop-2-enoic acid;2-methylsulfanyl-4-(phenoxymethyl)-1,3-thiazole
PubChem CID67836859
Molecular FormulaC15H17NO4S2
Molecular Weight339.44 g/mol
Exact Mass339.06
IUPAC Name3-methoxyprop-2-enoic acid;2-methylsulfanyl-4-(phenoxymethyl)-1,3-thiazole
SMILESCOC=CC(=O)O.CSc1nc(COc2ccccc2)cs1
InChIInChI=1S/C11H11NOS2.C4H6O3/c1-14-11-12-9(8-15-11)7-13-10-5-3-2-4-6-10;1-7-3-2-4(5)6/h2-6,8H,7H2,1H3;2-3H,1H3,(H,5,6)
InChIKeyNOIYCNOMXNPEBV-UHFFFAOYSA-N
XLogP3.68
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-(phenoxymethyl)-1,3-thiazole;3-methoxyprop-2-enoic acid
CID 67836718
2-chloro-4-(phenoxymethyl)-1,3-thiazole;3-methoxyprop-2-enoic acid
CID 67836915
5-methylsulfanyl-4-[4-(phenoxymethyl)-1,3-thiazol-2-yl]thiophene-2-carboxylic acid
CID 141025732
N-methyl-4-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methoxy]benzamide
CID 51124164
1-(2-methylsulfanyl-1,3-thiazol-4-yl)propan-2-one
CID 83876844
2-methyl-N-[[4-(phenoxymethyl)-1,3-thiazol-2-yl]methyl]propan-2-amine
CID 62454477
methyl 3-methylsulfanyl-2-[3-(phenoxymethyl)thiophen-2-yl]prop-2-enoate
CID 54375184
(E)-N-(2-methylsulfanylphenyl)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 24593016
2-methylsulfanyl-4-(4-phenoxyphenyl)-1,3-thiazole
CID 21435671
2-(1-methylpyrazol-4-yl)-4-(phenoxymethyl)-1,3-thiazole
CID 47287665
2-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]acetic acid
CID 86776513
3-methoxy-2-[[6-(phenoxymethyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl]prop-2-enoic acid
CID 54242494

Frequently Asked Questions

What is the IUPAC name of 3-methoxyprop-2-enoic acid;2-methylsulfanyl-4-(phenoxymethyl)-1,3-thiazole?
The IUPAC name of 3-methoxyprop-2-enoic acid;2-methylsulfanyl-4-(phenoxymethyl)-1,3-thiazole (CID 67836859) is 3-methoxyprop-2-enoic acid;2-methylsulfanyl-4-(phenoxymethyl)-1,3-thiazole.
What is the SMILES notation for 3-methoxyprop-2-enoic acid;2-methylsulfanyl-4-(phenoxymethyl)-1,3-thiazole?
The canonical SMILES for 3-methoxyprop-2-enoic acid;2-methylsulfanyl-4-(phenoxymethyl)-1,3-thiazole is COC=CC(=O)O.CSc1nc(COc2ccccc2)cs1.
What is the InChIKey of 3-methoxyprop-2-enoic acid;2-methylsulfanyl-4-(phenoxymethyl)-1,3-thiazole?
The InChIKey is NOIYCNOMXNPEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NOS2.C4H6O3/c1-14-11-12-9(8-15-11)7-13-10-5-3-2-4-6-10;1-7-3-2-4(5)6/h2-6,8H,7H2,1H3;2-3H,1H3,(H,5,6).
What are the key properties of 3-methoxyprop-2-enoic acid;2-methylsulfanyl-4-(phenoxymethyl)-1,3-thiazole?
3-methoxyprop-2-enoic acid;2-methylsulfanyl-4-(phenoxymethyl)-1,3-thiazole has a molecular weight of 339.44 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxyprop-2-enoic acid;2-methylsulfanyl-4-(phenoxymethyl)-1,3-thiazole is sourced from PubChem (CID 67836859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).