1-(2-hydroxyethyl)-3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]pyrrole-2,5-dione

C20H17N5O3S — CID 168559429

IUPAC1-(2-hydroxyethyl)-3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(Nc3nc(-c4ccccn4)cs3)cc2)C(=O)N1CCO
InChIInChI=1S/C20H17N5O3S/c26-10-9-25-18(27)11-16(19(25)28)22-13-4-6-14(7-5-13)23-20-24-17(12-29-20)15-3-1-2-8-21-15/h1-8,11-12,22,26H,9-10H2,(H,23,24)
InChIKeyIXEXGEPSLIDVQC-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.61
Rot. Bonds7

About 1-(2-hydroxyethyl)-3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]pyrrole-2,5-dione (PubChem CID 168559429) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]pyrrole-2,5-dione
PubChem CID168559429
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC Name1-(2-hydroxyethyl)-3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(Nc3nc(-c4ccccn4)cs3)cc2)C(=O)N1CCO
InChIInChI=1S/C20H17N5O3S/c26-10-9-25-18(27)11-16(19(25)28)22-13-4-6-14(7-5-13)23-20-24-17(12-29-20)15-3-1-2-8-21-15/h1-8,11-12,22,26H,9-10H2,(H,23,24)
InChIKeyIXEXGEPSLIDVQC-UHFFFAOYSA-N
XLogP2.61
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.61
H-Bond Donors ≤ 53
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-phenyl-1,3-thiazol-4-yl)anilino]pyrrole-2,5-dione
CID 168557966
4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]benzoic acid
CID 704429
N-(4-fluorophenyl)-4-pyridin-2-yl-1,3-thiazol-2-amine;hydrobromide
CID 91800824
N-(4-methoxyphenyl)-4-pyridin-2-yl-1,3-thiazol-2-amine;hydrochloride
CID 126477222
1-(2-hydroxyethyl)-3-[4-(3-phenylpropoxy)anilino]pyrrole-2,5-dione
CID 168560103
N-(4-morpholin-4-ylphenyl)-4-pyridin-2-yl-1,3-thiazol-2-amine
CID 122192398
1-(2-hydroxyethyl)-3-[3-(1,3,4-thiadiazol-2-yloxy)anilino]pyrrole-2,5-dione
CID 168559149
N-(3,4-dimethylphenyl)-4-pyridin-2-yl-1,3-thiazol-2-amine
CID 972690
1-(2-hydroxyethyl)-3-[4-(2-methyltetrazol-5-yl)anilino]pyrrole-2,5-dione
CID 168560200
2-[[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl]hydrazinylidene]propanedinitrile
CID 169339579
1-(2-hydroxyethyl)-3-(4-propan-2-yloxyanilino)pyrrole-2,5-dione
CID 168560112
3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344494

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]pyrrole-2,5-dione (CID 168559429) is 1-(2-hydroxyethyl)-3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]pyrrole-2,5-dione is O=C1C=C(Nc2ccc(Nc3nc(-c4ccccn4)cs3)cc2)C(=O)N1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]pyrrole-2,5-dione?
The InChIKey is IXEXGEPSLIDVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c26-10-9-25-18(27)11-16(19(25)28)22-13-4-6-14(7-5-13)23-20-24-17(12-29-20)15-3-1-2-8-21-15/h1-8,11-12,22,26H,9-10H2,(H,23,24).
What are the key properties of 1-(2-hydroxyethyl)-3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]pyrrole-2,5-dione has a molecular weight of 407.46 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[4-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]anilino]pyrrole-2,5-dione is sourced from PubChem (CID 168559429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).