ethyl 2-[2-[[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate

C19H20N4O5S2 — CID 5308880

IUPACethyl 2-[2-[[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)n1
InChIInChI=1S/C19H20N4O5S2/c1-3-28-17(25)10-14-12-29-19(21-14)22-16(24)11-23(2)30(26,27)15-8-4-6-13-7-5-9-20-18(13)15/h4-9,12H,3,10-11H2,1-2H3,(H,21,22,24)
InChIKeyCVNGFESWHQCMBK-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.06
Rot. Bonds8

About ethyl 2-[2-[[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 5308880) has the molecular formula C19H20N4O5S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID5308880
Molecular FormulaC19H20N4O5S2
Molecular Weight448.53 g/mol
Exact Mass448.09
IUPAC Nameethyl 2-[2-[[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)n1
InChIInChI=1S/C19H20N4O5S2/c1-3-28-17(25)10-14-12-29-19(21-14)22-16(24)11-23(2)30(26,27)15-8-4-6-13-7-5-9-20-18(13)15/h4-9,12H,3,10-11H2,1-2H3,(H,21,22,24)
InChIKeyCVNGFESWHQCMBK-UHFFFAOYSA-N
XLogP2.06
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 5308880) is ethyl 2-[2-[[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)n1.
What is the InChIKey of ethyl 2-[2-[[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is CVNGFESWHQCMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S2/c1-3-28-17(25)10-14-12-29-19(21-14)22-16(24)11-23(2)30(26,27)15-8-4-6-13-7-5-9-20-18(13)15/h4-9,12H,3,10-11H2,1-2H3,(H,21,22,24).
What are the key properties of ethyl 2-[2-[[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 448.53 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[methyl(quinolin-8-ylsulfonyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 5308880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).