2,5-dichloro-3-(2-morpholin-4-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione

C17H17Cl2N3O3S — CID 1002254

IUPAC2,5-dichloro-3-(2-morpholin-4-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(N2CCCC2)C(=O)C(Cl)=C1c1cnc(N2CCOCC2)s1
InChIInChI=1S/C17H17Cl2N3O3S/c18-12-11(10-9-20-17(26-10)22-5-7-25-8-6-22)15(23)13(19)14(16(12)24)21-3-1-2-4-21/h9H,1-8H2
InChIKeyIKYGSDRHYXTDFC-UHFFFAOYSA-N
MW414.31 g/mol
LogP2.63
Rot. Bonds3

About 2,5-dichloro-3-(2-morpholin-4-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione

2,5-dichloro-3-(2-morpholin-4-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione (PubChem CID 1002254) has the molecular formula C17H17Cl2N3O3S and a molecular weight of 414.31 g/mol. Its IUPAC name is 2,5-dichloro-3-(2-morpholin-4-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dichloro-3-(2-morpholin-4-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
PubChem CID1002254
Molecular FormulaC17H17Cl2N3O3S
Molecular Weight414.31 g/mol
Exact Mass413.04
IUPAC Name2,5-dichloro-3-(2-morpholin-4-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(N2CCCC2)C(=O)C(Cl)=C1c1cnc(N2CCOCC2)s1
InChIInChI=1S/C17H17Cl2N3O3S/c18-12-11(10-9-20-17(26-10)22-5-7-25-8-6-22)15(23)13(19)14(16(12)24)21-3-1-2-4-21/h9H,1-8H2
InChIKeyIKYGSDRHYXTDFC-UHFFFAOYSA-N
XLogP2.63
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-(2-morpholin-4-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dichloro-3-(2-morpholin-4-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione (CID 1002254) is 2,5-dichloro-3-(2-morpholin-4-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dichloro-3-(2-morpholin-4-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dichloro-3-(2-morpholin-4-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione is O=C1C(Cl)=C(N2CCCC2)C(=O)C(Cl)=C1c1cnc(N2CCOCC2)s1.
What is the InChIKey of 2,5-dichloro-3-(2-morpholin-4-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is IKYGSDRHYXTDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O3S/c18-12-11(10-9-20-17(26-10)22-5-7-25-8-6-22)15(23)13(19)14(16(12)24)21-3-1-2-4-21/h9H,1-8H2.
What are the key properties of 2,5-dichloro-3-(2-morpholin-4-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione?
2,5-dichloro-3-(2-morpholin-4-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 414.31 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-(2-morpholin-4-yl-1,3-thiazol-5-yl)-6-pyrrolidin-1-ylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 1002254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).