[(2S)-5-chloro-7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

C12H11ClN2OS — CID 95230841

IUPAC[(2S)-5-chloro-7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILESNC[C@@H]1Cc2cc(Cl)cc(-c3nccs3)c2O1
InChIInChI=1S/C12H11ClN2OS/c13-8-3-7-4-9(6-14)16-11(7)10(5-8)12-15-1-2-17-12/h1-3,5,9H,4,6,14H2/t9-/m0/s1
InChIKeyTZQOSIVOMPZMPZ-VIFPVBQESA-N
MW266.75 g/mol
LogP2.73
Rot. Bonds2

About [(2S)-5-chloro-7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine

[(2S)-5-chloro-7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine (PubChem CID 95230841) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is [(2S)-5-chloro-7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine.

Molecular Properties

Compound Name[(2S)-5-chloro-7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
PubChem CID95230841
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name[(2S)-5-chloro-7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
SMILESNC[C@@H]1Cc2cc(Cl)cc(-c3nccs3)c2O1
InChIInChI=1S/C12H11ClN2OS/c13-8-3-7-4-9(6-14)16-11(7)10(5-8)12-15-1-2-17-12/h1-3,5,9H,4,6,14H2/t9-/m0/s1
InChIKeyTZQOSIVOMPZMPZ-VIFPVBQESA-N
XLogP2.73
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-5-chloro-7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The IUPAC name of [(2S)-5-chloro-7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine (CID 95230841) is [(2S)-5-chloro-7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine.
What is the SMILES notation for [(2S)-5-chloro-7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The canonical SMILES for [(2S)-5-chloro-7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine is NC[C@@H]1Cc2cc(Cl)cc(-c3nccs3)c2O1.
What is the InChIKey of [(2S)-5-chloro-7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
The InChIKey is TZQOSIVOMPZMPZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H11ClN2OS/c13-8-3-7-4-9(6-14)16-11(7)10(5-8)12-15-1-2-17-12/h1-3,5,9H,4,6,14H2/t9-/m0/s1.
What are the key properties of [(2S)-5-chloro-7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine?
[(2S)-5-chloro-7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine has a molecular weight of 266.75 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-chloro-7-(1,3-thiazol-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methanamine is sourced from PubChem (CID 95230841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).