N-[4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-N-ethylacetamide

C16H14ClN3O2S — CID 17436676

IUPACN-[4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-N-ethylacetamide
SMILESCCN(C(C)=O)c1nc(/C=C/c2nc3cc(Cl)ccc3o2)cs1
InChIInChI=1S/C16H14ClN3O2S/c1-3-20(10(2)21)16-18-12(9-23-16)5-7-15-19-13-8-11(17)4-6-14(13)22-15/h4-9H,3H2,1-2H3/b7-5+
InChIKeySAFNDYZJTKPPNN-FNORWQNLSA-N
MW347.83 g/mol
LogP4.48
Rot. Bonds4

About N-[4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-N-ethylacetamide

N-[4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-N-ethylacetamide (PubChem CID 17436676) has the molecular formula C16H14ClN3O2S and a molecular weight of 347.83 g/mol. Its IUPAC name is N-[4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-N-ethylacetamide
PubChem CID17436676
Molecular FormulaC16H14ClN3O2S
Molecular Weight347.83 g/mol
Exact Mass347.05
IUPAC NameN-[4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-N-ethylacetamide
SMILESCCN(C(C)=O)c1nc(/C=C/c2nc3cc(Cl)ccc3o2)cs1
InChIInChI=1S/C16H14ClN3O2S/c1-3-20(10(2)21)16-18-12(9-23-16)5-7-15-19-13-8-11(17)4-6-14(13)22-15/h4-9H,3H2,1-2H3/b7-5+
InChIKeySAFNDYZJTKPPNN-FNORWQNLSA-N
XLogP4.48
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-N-ethylacetamide?
The IUPAC name of N-[4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-N-ethylacetamide (CID 17436676) is N-[4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-N-ethylacetamide.
What is the SMILES notation for N-[4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-N-ethylacetamide?
The canonical SMILES for N-[4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-N-ethylacetamide is CCN(C(C)=O)c1nc(/C=C/c2nc3cc(Cl)ccc3o2)cs1.
What is the InChIKey of N-[4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-N-ethylacetamide?
The InChIKey is SAFNDYZJTKPPNN-FNORWQNLSA-N. The full InChI is InChI=1S/C16H14ClN3O2S/c1-3-20(10(2)21)16-18-12(9-23-16)5-7-15-19-13-8-11(17)4-6-14(13)22-15/h4-9H,3H2,1-2H3/b7-5+.
What are the key properties of N-[4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-N-ethylacetamide?
N-[4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-N-ethylacetamide has a molecular weight of 347.83 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)ethenyl]-1,3-thiazol-2-yl]-N-ethylacetamide is sourced from PubChem (CID 17436676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).