methyl 1-(2-hydroxyethyl)-4-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate

C19H22N4O5S — CID 168562267

IUPACmethyl 1-(2-hydroxyethyl)-4-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3nc(N4CCOCC4)sc3c2)C(=O)N(CCO)C1
InChIInChI=1S/C19H22N4O5S/c1-27-18(26)13-11-23(4-7-24)17(25)16(13)20-12-2-3-14-15(10-12)29-19(21-14)22-5-8-28-9-6-22/h2-3,10,20,24H,4-9,11H2,1H3
InChIKeyTZLQEPRNTWBANE-UHFFFAOYSA-N
MW418.48 g/mol
LogP0.81
Rot. Bonds6

About methyl 1-(2-hydroxyethyl)-4-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-4-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168562267) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168562267
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3nc(N4CCOCC4)sc3c2)C(=O)N(CCO)C1
InChIInChI=1S/C19H22N4O5S/c1-27-18(26)13-11-23(4-7-24)17(25)16(13)20-12-2-3-14-15(10-12)29-19(21-14)22-5-8-28-9-6-22/h2-3,10,20,24H,4-9,11H2,1H3
InChIKeyTZLQEPRNTWBANE-UHFFFAOYSA-N
XLogP0.81
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168562267) is methyl 1-(2-hydroxyethyl)-4-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc3nc(N4CCOCC4)sc3c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is TZLQEPRNTWBANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-27-18(26)13-11-23(4-7-24)17(25)16(13)20-12-2-3-14-15(10-12)29-19(21-14)22-5-8-28-9-6-22/h2-3,10,20,24H,4-9,11H2,1H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 418.48 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168562267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).