5-chloro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine

C12H10ClN3OS — CID 171705381

IUPAC5-chloro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine
SMILESClc1ccc2oc(NCCc3nccs3)nc2c1
InChIInChI=1S/C12H10ClN3OS/c13-8-1-2-10-9(7-8)16-12(17-10)15-4-3-11-14-5-6-18-11/h1-2,5-7H,3-4H2,(H,15,16)
InChIKeyZRBSRQCHNHRWHM-UHFFFAOYSA-N
MW279.75 g/mol
LogP3.59
Rot. Bonds4

About 5-chloro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine

5-chloro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine (PubChem CID 171705381) has the molecular formula C12H10ClN3OS and a molecular weight of 279.75 g/mol. Its IUPAC name is 5-chloro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-chloro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine
PubChem CID171705381
Molecular FormulaC12H10ClN3OS
Molecular Weight279.75 g/mol
Exact Mass279.02
IUPAC Name5-chloro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine
SMILESClc1ccc2oc(NCCc3nccs3)nc2c1
InChIInChI=1S/C12H10ClN3OS/c13-8-1-2-10-9(7-8)16-12(17-10)15-4-3-11-14-5-6-18-11/h1-2,5-7H,3-4H2,(H,15,16)
InChIKeyZRBSRQCHNHRWHM-UHFFFAOYSA-N
XLogP3.59
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-chloro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine (CID 171705381) is 5-chloro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-chloro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-chloro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine is Clc1ccc2oc(NCCc3nccs3)nc2c1.
What is the InChIKey of 5-chloro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine?
The InChIKey is ZRBSRQCHNHRWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3OS/c13-8-1-2-10-9(7-8)16-12(17-10)15-4-3-11-14-5-6-18-11/h1-2,5-7H,3-4H2,(H,15,16).
What are the key properties of 5-chloro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine?
5-chloro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine has a molecular weight of 279.75 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 171705381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).