1-[3-[4-(2,4-dichlorophenyl)-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one

C26H28Cl2N4O4S2 — CID 23990167

IUPAC1-[3-[4-(2,4-dichlorophenyl)-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C26H28Cl2N4O4S2/c27-19-4-9-22(23(28)17-19)24-18-37-26(32(24)12-2-11-30-10-1-3-25(30)33)29-20-5-7-21(8-6-20)38(34,35)31-13-15-36-16-14-31/h4-9,17-18H,1-3,10-16H2/b29-26+
InChIKeyBXBGJQZGQLLRRO-PBBVDAKRSA-N
MW595.57 g/mol
LogP4.79
Rot. Bonds8

About 1-[3-[4-(2,4-dichlorophenyl)-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one

1-[3-[4-(2,4-dichlorophenyl)-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one (PubChem CID 23990167) has the molecular formula C26H28Cl2N4O4S2 and a molecular weight of 595.57 g/mol. Its IUPAC name is 1-[3-[4-(2,4-dichlorophenyl)-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[4-(2,4-dichlorophenyl)-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one
PubChem CID23990167
Molecular FormulaC26H28Cl2N4O4S2
Molecular Weight595.57 g/mol
Exact Mass594.09
IUPAC Name1-[3-[4-(2,4-dichlorophenyl)-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C26H28Cl2N4O4S2/c27-19-4-9-22(23(28)17-19)24-18-37-26(32(24)12-2-11-30-10-1-3-25(30)33)29-20-5-7-21(8-6-20)38(34,35)31-13-15-36-16-14-31/h4-9,17-18H,1-3,10-16H2/b29-26+
InChIKeyBXBGJQZGQLLRRO-PBBVDAKRSA-N
XLogP4.79
TPSA84.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.57
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2,4-dichlorophenyl)-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[4-(2,4-dichlorophenyl)-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one (CID 23990167) is 1-[3-[4-(2,4-dichlorophenyl)-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[4-(2,4-dichlorophenyl)-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[4-(2,4-dichlorophenyl)-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one is O=C1CCCN1CCCn1c(-c2ccc(Cl)cc2Cl)cs/c1=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 1-[3-[4-(2,4-dichlorophenyl)-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?
The InChIKey is BXBGJQZGQLLRRO-PBBVDAKRSA-N. The full InChI is InChI=1S/C26H28Cl2N4O4S2/c27-19-4-9-22(23(28)17-19)24-18-37-26(32(24)12-2-11-30-10-1-3-25(30)33)29-20-5-7-21(8-6-20)38(34,35)31-13-15-36-16-14-31/h4-9,17-18H,1-3,10-16H2/b29-26+.
What are the key properties of 1-[3-[4-(2,4-dichlorophenyl)-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one?
1-[3-[4-(2,4-dichlorophenyl)-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one has a molecular weight of 595.57 g/mol, XLogP of 4.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2,4-dichlorophenyl)-2-(4-morpholin-4-ylsulfonylphenyl)imino-1,3-thiazol-3-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 23990167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).