ethyl 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate

C20H16F2N2O4S — CID 19044625

IUPACethyl 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
SMILESCCOC(=O)CC1Oc2ccccc2N(Cc2nc3cc(F)cc(F)c3s2)C1=O
InChIInChI=1S/C20H16F2N2O4S/c1-2-27-18(25)9-16-20(26)24(14-5-3-4-6-15(14)28-16)10-17-23-13-8-11(21)7-12(22)19(13)29-17/h3-8,16H,2,9-10H2,1H3
InChIKeyPRGJPJHCBJOQJO-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.82
Rot. Bonds5

About ethyl 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate

ethyl 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate (PubChem CID 19044625) has the molecular formula C20H16F2N2O4S and a molecular weight of 418.42 g/mol. Its IUPAC name is ethyl 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
PubChem CID19044625
Molecular FormulaC20H16F2N2O4S
Molecular Weight418.42 g/mol
Exact Mass418.08
IUPAC Nameethyl 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
SMILESCCOC(=O)CC1Oc2ccccc2N(Cc2nc3cc(F)cc(F)c3s2)C1=O
InChIInChI=1S/C20H16F2N2O4S/c1-2-27-18(25)9-16-20(26)24(14-5-3-4-6-15(14)28-16)10-17-23-13-8-11(21)7-12(22)19(13)29-17/h3-8,16H,2,9-10H2,1H3
InChIKeyPRGJPJHCBJOQJO-UHFFFAOYSA-N
XLogP3.82
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of ethyl 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate (CID 19044625) is ethyl 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate is CCOC(=O)CC1Oc2ccccc2N(Cc2nc3cc(F)cc(F)c3s2)C1=O.
What is the InChIKey of ethyl 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate?
The InChIKey is PRGJPJHCBJOQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O4S/c1-2-27-18(25)9-16-20(26)24(14-5-3-4-6-15(14)28-16)10-17-23-13-8-11(21)7-12(22)19(13)29-17/h3-8,16H,2,9-10H2,1H3.
What are the key properties of ethyl 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate?
ethyl 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate has a molecular weight of 418.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 19044625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).