2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole

C15H9ClN2OS2 — CID 17398759

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole
SMILESClc1ccc2sc(SCc3nc4ccccc4o3)nc2c1
InChIInChI=1S/C15H9ClN2OS2/c16-9-5-6-13-11(7-9)18-15(21-13)20-8-14-17-10-3-1-2-4-12(10)19-14/h1-7H,8H2
InChIKeyOEPVRJMKNHPVRR-UHFFFAOYSA-N
MW332.84 g/mol
LogP5.38
Rot. Bonds3

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole (PubChem CID 17398759) has the molecular formula C15H9ClN2OS2 and a molecular weight of 332.84 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole
PubChem CID17398759
Molecular FormulaC15H9ClN2OS2
Molecular Weight332.84 g/mol
Exact Mass331.98
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole
SMILESClc1ccc2sc(SCc3nc4ccccc4o3)nc2c1
InChIInChI=1S/C15H9ClN2OS2/c16-9-5-6-13-11(7-9)18-15(21-13)20-8-14-17-10-3-1-2-4-12(10)19-14/h1-7H,8H2
InChIKeyOEPVRJMKNHPVRR-UHFFFAOYSA-N
XLogP5.38
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.84
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole (CID 17398759) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole is Clc1ccc2sc(SCc3nc4ccccc4o3)nc2c1.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole?
The InChIKey is OEPVRJMKNHPVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2OS2/c16-9-5-6-13-11(7-9)18-15(21-13)20-8-14-17-10-3-1-2-4-12(10)19-14/h1-7H,8H2.
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole has a molecular weight of 332.84 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole is sourced from PubChem (CID 17398759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).