N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,3-benzothiazol-6-amine

C16H13ClN2OS — CID 107804804

IUPACN-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,3-benzothiazol-6-amine
SMILESClc1cc2c(c(CNc3ccc4ncsc4c3)c1)OCC2
InChIInChI=1S/C16H13ClN2OS/c17-12-5-10-3-4-20-16(10)11(6-12)8-18-13-1-2-14-15(7-13)21-9-19-14/h1-2,5-7,9,18H,3-4,8H2
InChIKeyDLDNYWMIWKATRB-UHFFFAOYSA-N
MW316.81 g/mol
LogP4.50
Rot. Bonds3

About N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,3-benzothiazol-6-amine

N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,3-benzothiazol-6-amine (PubChem CID 107804804) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,3-benzothiazol-6-amine
PubChem CID107804804
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC NameN-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,3-benzothiazol-6-amine
SMILESClc1cc2c(c(CNc3ccc4ncsc4c3)c1)OCC2
InChIInChI=1S/C16H13ClN2OS/c17-12-5-10-3-4-20-16(10)11(6-12)8-18-13-1-2-14-15(7-13)21-9-19-14/h1-2,5-7,9,18H,3-4,8H2
InChIKeyDLDNYWMIWKATRB-UHFFFAOYSA-N
XLogP4.50
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,3-benzothiazol-6-amine?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,3-benzothiazol-6-amine (CID 107804804) is N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,3-benzothiazol-6-amine is Clc1cc2c(c(CNc3ccc4ncsc4c3)c1)OCC2.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,3-benzothiazol-6-amine?
The InChIKey is DLDNYWMIWKATRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c17-12-5-10-3-4-20-16(10)11(6-12)8-18-13-1-2-14-15(7-13)21-9-19-14/h1-2,5-7,9,18H,3-4,8H2.
What are the key properties of N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,3-benzothiazol-6-amine?
N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,3-benzothiazol-6-amine has a molecular weight of 316.81 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 107804804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).