ethyl 2-[5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2-oxo-1-pyridinyl]acetate

C19H20N4O4S — CID 87553673

IUPACethyl 2-[5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2-oxo-1-pyridinyl]acetate
SMILESCCNC(=O)Nc1nc2cc(-c3ccc(=O)n(CC(=O)OCC)c3)ccc2s1
InChIInChI=1S/C19H20N4O4S/c1-3-20-18(26)22-19-21-14-9-12(5-7-15(14)28-19)13-6-8-16(24)23(10-13)11-17(25)27-4-2/h5-10H,3-4,11H2,1-2H3,(H2,20,21,22,26)
InChIKeySRQXDUJCDAPOLK-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.83
Rot. Bonds6

About ethyl 2-[5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2-oxo-1-pyridinyl]acetate

ethyl 2-[5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2-oxo-1-pyridinyl]acetate (PubChem CID 87553673) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is ethyl 2-[5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2-oxo-1-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2-oxo-1-pyridinyl]acetate
PubChem CID87553673
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Nameethyl 2-[5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2-oxo-1-pyridinyl]acetate
SMILESCCNC(=O)Nc1nc2cc(-c3ccc(=O)n(CC(=O)OCC)c3)ccc2s1
InChIInChI=1S/C19H20N4O4S/c1-3-20-18(26)22-19-21-14-9-12(5-7-15(14)28-19)13-6-8-16(24)23(10-13)11-17(25)27-4-2/h5-10H,3-4,11H2,1-2H3,(H2,20,21,22,26)
InChIKeySRQXDUJCDAPOLK-UHFFFAOYSA-N
XLogP2.83
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2-oxo-1-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2-oxo-1-pyridinyl]acetate (CID 87553673) is ethyl 2-[5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2-oxo-1-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2-oxo-1-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2-oxo-1-pyridinyl]acetate is CCNC(=O)Nc1nc2cc(-c3ccc(=O)n(CC(=O)OCC)c3)ccc2s1.
What is the InChIKey of ethyl 2-[5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2-oxo-1-pyridinyl]acetate?
The InChIKey is SRQXDUJCDAPOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-3-20-18(26)22-19-21-14-9-12(5-7-15(14)28-19)13-6-8-16(24)23(10-13)11-17(25)27-4-2/h5-10H,3-4,11H2,1-2H3,(H2,20,21,22,26).
What are the key properties of ethyl 2-[5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2-oxo-1-pyridinyl]acetate?
ethyl 2-[5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2-oxo-1-pyridinyl]acetate has a molecular weight of 400.46 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2-oxo-1-pyridinyl]acetate is sourced from PubChem (CID 87553673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).