methyl 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-1,3-thiazole-4-carboxylate

C14H12ClNO4S — CID 106510662

IUPACmethyl 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C)sc1-c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H12ClNO4S/c1-7-16-11(14(17)18-2)13(21-7)8-5-9(15)12-10(6-8)19-3-4-20-12/h5-6H,3-4H2,1-2H3
InChIKeyUILIILCZFVIQBT-UHFFFAOYSA-N
MW325.77 g/mol
LogP3.33
Rot. Bonds2

About methyl 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-1,3-thiazole-4-carboxylate

methyl 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-1,3-thiazole-4-carboxylate (PubChem CID 106510662) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is methyl 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-1,3-thiazole-4-carboxylate
PubChem CID106510662
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Namemethyl 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(C)sc1-c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C14H12ClNO4S/c1-7-16-11(14(17)18-2)13(21-7)8-5-9(15)12-10(6-8)19-3-4-20-12/h5-6H,3-4H2,1-2H3
InChIKeyUILIILCZFVIQBT-UHFFFAOYSA-N
XLogP3.33
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-1,3-thiazole-4-carboxylate (CID 106510662) is methyl 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(C)sc1-c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of methyl 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-1,3-thiazole-4-carboxylate?
The InChIKey is UILIILCZFVIQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c1-7-16-11(14(17)18-2)13(21-7)8-5-9(15)12-10(6-8)19-3-4-20-12/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-1,3-thiazole-4-carboxylate?
methyl 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-1,3-thiazole-4-carboxylate has a molecular weight of 325.77 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 106510662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).