ethyl N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate

C15H15N3O5S — CID 16883936

IUPACethyl N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc(CC(=O)Nc2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C15H15N3O5S/c1-2-21-15(20)18-14-17-10(7-24-14)6-13(19)16-9-3-4-11-12(5-9)23-8-22-11/h3-5,7H,2,6,8H2,1H3,(H,16,19)(H,17,18,20)
InChIKeyACODOWVDTWEJOG-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.62
Rot. Bonds5

About ethyl N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate

ethyl N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 16883936) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is ethyl N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate
PubChem CID16883936
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC Nameethyl N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc(CC(=O)Nc2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C15H15N3O5S/c1-2-21-15(20)18-14-17-10(7-24-14)6-13(19)16-9-3-4-11-12(5-9)23-8-22-11/h3-5,7H,2,6,8H2,1H3,(H,16,19)(H,17,18,20)
InChIKeyACODOWVDTWEJOG-UHFFFAOYSA-N
XLogP2.62
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 16899198
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CID 27377850
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CID 27377852
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CID 30860208
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CID 30940556

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of ethyl N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate (CID 16883936) is ethyl N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate is CCOC(=O)Nc1nc(CC(=O)Nc2ccc3c(c2)OCO3)cs1.
What is the InChIKey of ethyl N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is ACODOWVDTWEJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-2-21-15(20)18-14-17-10(7-24-14)6-13(19)16-9-3-4-11-12(5-9)23-8-22-11/h3-5,7H,2,6,8H2,1H3,(H,16,19)(H,17,18,20).
What are the key properties of ethyl N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate?
ethyl N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 349.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 16883936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).