[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate

C19H17N3O6S — CID 8667735

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
SMILESO=C1COc2ccc(C(=O)COC(=O)Cc3csc(N4CCCC4=O)n3)cc2N1
InChIInChI=1S/C19H17N3O6S/c23-14(11-3-4-15-13(6-11)21-16(24)9-27-15)8-28-18(26)7-12-10-29-19(20-12)22-5-1-2-17(22)25/h3-4,6,10H,1-2,5,7-9H2,(H,21,24)
InChIKeyMMIXKSDGQLCPKI-UHFFFAOYSA-N
MW415.43 g/mol
LogP1.57
Rot. Bonds6

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate (PubChem CID 8667735) has the molecular formula C19H17N3O6S and a molecular weight of 415.43 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
PubChem CID8667735
Molecular FormulaC19H17N3O6S
Molecular Weight415.43 g/mol
Exact Mass415.08
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
SMILESO=C1COc2ccc(C(=O)COC(=O)Cc3csc(N4CCCC4=O)n3)cc2N1
InChIInChI=1S/C19H17N3O6S/c23-14(11-3-4-15-13(6-11)21-16(24)9-27-15)8-28-18(26)7-12-10-29-19(20-12)22-5-1-2-17(22)25/h3-4,6,10H,1-2,5,7-9H2,(H,21,24)
InChIKeyMMIXKSDGQLCPKI-UHFFFAOYSA-N
XLogP1.57
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667790
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667881
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667870
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667866
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7796783
ethyl 2-[2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfanyl-1,3-thiazol-4-yl]acetate
CID 2480088
(2-anilino-2-oxoethyl) 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667672
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(2-fluorophenyl)acetate
CID 3979894
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-cyclohexylpropanoate
CID 8815801
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-phenylphenyl)acetate
CID 23934910
(7-hydroxy-2-oxochromen-4-yl)methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 8667807

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate (CID 8667735) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate is O=C1COc2ccc(C(=O)COC(=O)Cc3csc(N4CCCC4=O)n3)cc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
The InChIKey is MMIXKSDGQLCPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6S/c23-14(11-3-4-15-13(6-11)21-16(24)9-27-15)8-28-18(26)7-12-10-29-19(20-12)22-5-1-2-17(22)25/h3-4,6,10H,1-2,5,7-9H2,(H,21,24).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate has a molecular weight of 415.43 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 8667735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).