ethyl 2-[6-chloro-4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate

C20H15ClF2N2O4S — CID 19044489

IUPACethyl 2-[6-chloro-4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
SMILESCCOC(=O)CC1Oc2ccc(Cl)cc2N(Cc2nc3cc(F)cc(F)c3s2)C1=O
InChIInChI=1S/C20H15ClF2N2O4S/c1-2-28-18(26)8-16-20(27)25(14-5-10(21)3-4-15(14)29-16)9-17-24-13-7-11(22)6-12(23)19(13)30-17/h3-7,16H,2,8-9H2,1H3
InChIKeyQTTKRPYHHBECAM-UHFFFAOYSA-N
MW452.87 g/mol
LogP4.48
Rot. Bonds5

About ethyl 2-[6-chloro-4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate

ethyl 2-[6-chloro-4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate (PubChem CID 19044489) has the molecular formula C20H15ClF2N2O4S and a molecular weight of 452.87 g/mol. Its IUPAC name is ethyl 2-[6-chloro-4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
PubChem CID19044489
Molecular FormulaC20H15ClF2N2O4S
Molecular Weight452.87 g/mol
Exact Mass452.04
IUPAC Nameethyl 2-[6-chloro-4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate
SMILESCCOC(=O)CC1Oc2ccc(Cl)cc2N(Cc2nc3cc(F)cc(F)c3s2)C1=O
InChIInChI=1S/C20H15ClF2N2O4S/c1-2-28-18(26)8-16-20(27)25(14-5-10(21)3-4-15(14)29-16)9-17-24-13-7-11(22)6-12(23)19(13)30-17/h3-7,16H,2,8-9H2,1H3
InChIKeyQTTKRPYHHBECAM-UHFFFAOYSA-N
XLogP4.48
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.87
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of ethyl 2-[6-chloro-4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate (CID 19044489) is ethyl 2-[6-chloro-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-[6-chloro-4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-chloro-4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate is CCOC(=O)CC1Oc2ccc(Cl)cc2N(Cc2nc3cc(F)cc(F)c3s2)C1=O.
What is the InChIKey of ethyl 2-[6-chloro-4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate?
The InChIKey is QTTKRPYHHBECAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF2N2O4S/c1-2-28-18(26)8-16-20(27)25(14-5-10(21)3-4-15(14)29-16)9-17-24-13-7-11(22)6-12(23)19(13)30-17/h3-7,16H,2,8-9H2,1H3.
What are the key properties of ethyl 2-[6-chloro-4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate?
ethyl 2-[6-chloro-4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate has a molecular weight of 452.87 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-chloro-4-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-3-oxo-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 19044489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).