1-(2-hydroxyethyl)-3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]pyrrole-2,5-dione

C17H18N4O4S — CID 168557288

IUPAC1-(2-hydroxyethyl)-3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc3nc(N4CCOCC4)sc3c2)C(=O)N1CCO
InChIInChI=1S/C17H18N4O4S/c22-6-3-21-15(23)10-13(16(21)24)18-11-1-2-12-14(9-11)26-17(19-12)20-4-7-25-8-5-20/h1-2,9-10,18,22H,3-8H2
InChIKeyQCVVHSPWFJTWEW-UHFFFAOYSA-N
MW374.42 g/mol
LogP0.79
Rot. Bonds5

About 1-(2-hydroxyethyl)-3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]pyrrole-2,5-dione (PubChem CID 168557288) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]pyrrole-2,5-dione
PubChem CID168557288
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name1-(2-hydroxyethyl)-3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc3nc(N4CCOCC4)sc3c2)C(=O)N1CCO
InChIInChI=1S/C17H18N4O4S/c22-6-3-21-15(23)10-13(16(21)24)18-11-1-2-12-14(9-11)26-17(19-12)20-4-7-25-8-5-20/h1-2,9-10,18,22H,3-8H2
InChIKeyQCVVHSPWFJTWEW-UHFFFAOYSA-N
XLogP0.79
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxyethyl)-3-[4-(2-morpholin-4-yl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione
CID 168558600
3-(3-bromo-4-morpholin-4-ylanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560328
methyl 1-(2-hydroxyethyl)-4-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562267
3-(1-benzothiophen-6-ylamino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560210
1-amino-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 119833426
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(pyrimidin-2-ylamino)benzamide
CID 35445200
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexanamide
CID 43027638
2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hydrazinylidene]propanedinitrile
CID 169341496
trans-(1R,2R)-2-methyl-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 37040801
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)furan-3-carboxamide
CID 27021882
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 9405180
2,5-dichloro-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)thiophene-3-carboxamide
CID 37040838

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]pyrrole-2,5-dione (CID 168557288) is 1-(2-hydroxyethyl)-3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]pyrrole-2,5-dione is O=C1C=C(Nc2ccc3nc(N4CCOCC4)sc3c2)C(=O)N1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]pyrrole-2,5-dione?
The InChIKey is QCVVHSPWFJTWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c22-6-3-21-15(23)10-13(16(21)24)18-11-1-2-12-14(9-11)26-17(19-12)20-4-7-25-8-5-20/h1-2,9-10,18,22H,3-8H2.
What are the key properties of 1-(2-hydroxyethyl)-3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]pyrrole-2,5-dione has a molecular weight of 374.42 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]pyrrole-2,5-dione is sourced from PubChem (CID 168557288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).