4-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]-3H-1,3-thiazol-2-one

C13H13ClN2O2S — CID 106381124

IUPAC4-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCC2Cc3cc(Cl)ccc3O2)cs1
InChIInChI=1S/C13H13ClN2O2S/c14-9-1-2-12-8(3-9)4-11(18-12)6-15-5-10-7-19-13(17)16-10/h1-3,7,11,15H,4-6H2,(H,16,17)
InChIKeyOIKGLHHLBQCCQJ-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.18
Rot. Bonds4

About 4-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]-3H-1,3-thiazol-2-one

4-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]-3H-1,3-thiazol-2-one (PubChem CID 106381124) has the molecular formula C13H13ClN2O2S and a molecular weight of 296.78 g/mol. Its IUPAC name is 4-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name4-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]-3H-1,3-thiazol-2-one
PubChem CID106381124
Molecular FormulaC13H13ClN2O2S
Molecular Weight296.78 g/mol
Exact Mass296.04
IUPAC Name4-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]-3H-1,3-thiazol-2-one
SMILESO=c1[nH]c(CNCC2Cc3cc(Cl)ccc3O2)cs1
InChIInChI=1S/C13H13ClN2O2S/c14-9-1-2-12-8(3-9)4-11(18-12)6-15-5-10-7-19-13(17)16-10/h1-3,7,11,15H,4-6H2,(H,16,17)
InChIKeyOIKGLHHLBQCCQJ-UHFFFAOYSA-N
XLogP2.18
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The IUPAC name of 4-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]-3H-1,3-thiazol-2-one (CID 106381124) is 4-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]-3H-1,3-thiazol-2-one.
What is the SMILES notation for 4-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The canonical SMILES for 4-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]-3H-1,3-thiazol-2-one is O=c1[nH]c(CNCC2Cc3cc(Cl)ccc3O2)cs1.
What is the InChIKey of 4-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]-3H-1,3-thiazol-2-one?
The InChIKey is OIKGLHHLBQCCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2S/c14-9-1-2-12-8(3-9)4-11(18-12)6-15-5-10-7-19-13(17)16-10/h1-3,7,11,15H,4-6H2,(H,16,17).
What are the key properties of 4-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]-3H-1,3-thiazol-2-one?
4-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]-3H-1,3-thiazol-2-one has a molecular weight of 296.78 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]methyl]-3H-1,3-thiazol-2-one is sourced from PubChem (CID 106381124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).