(2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate

C13H11NO4S — CID 2556797

IUPAC(2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate
SMILESCc1nc(COC(=O)c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C13H11NO4S/c1-8-14-10(6-19-8)5-16-13(15)9-2-3-11-12(4-9)18-7-17-11/h2-4,6H,5,7H2,1H3
InChIKeyKVVITEIKXHKZHY-UHFFFAOYSA-N
MW277.30 g/mol
LogP2.54
Rot. Bonds3

About (2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate

(2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate (PubChem CID 2556797) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is (2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name(2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate
PubChem CID2556797
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name(2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate
SMILESCc1nc(COC(=O)c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C13H11NO4S/c1-8-14-10(6-19-8)5-16-13(15)9-2-3-11-12(4-9)18-7-17-11/h2-4,6H,5,7H2,1H3
InChIKeyKVVITEIKXHKZHY-UHFFFAOYSA-N
XLogP2.54
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 47044607
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18192264
[2-(1-methylpyrazol-4-yl)-1,3-thiazol-4-yl]methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 55818214
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 18085406
(2-methyl-7-oxo-[1,2]oxazolo[2,3-a]pyrimidin-5-yl)methyl 1,3-benzodioxole-5-carboxylate
CID 20946589
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9124350
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954603
(2-methyl-1,3-thiazol-4-yl)methyl 4-amino-2-methylbenzoate
CID 64982506
(3,6-dichloro-2-pyridinyl)methyl 1,3-benzodioxole-5-carboxylate
CID 56528427
ethyl 2-[2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 4817386
(2-methyl-1,3-thiazol-4-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7678347

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate?
The IUPAC name of (2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate (CID 2556797) is (2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for (2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for (2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate is Cc1nc(COC(=O)c2ccc3c(c2)OCO3)cs1.
What is the InChIKey of (2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate?
The InChIKey is KVVITEIKXHKZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-8-14-10(6-19-8)5-16-13(15)9-2-3-11-12(4-9)18-7-17-11/h2-4,6H,5,7H2,1H3.
What are the key properties of (2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate?
(2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate has a molecular weight of 277.30 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-thiazol-4-yl)methyl 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 2556797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).