3-(3-morpholin-4-ylpropyl)-4-(4-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine

C26H32N4O4S2 — CID 3774915

IUPAC3-(3-morpholin-4-ylpropyl)-4-(4-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine
SMILESO=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCCN2CCOCC2)cc1)N1CCOCC1
InChIInChI=1S/C26H32N4O4S2/c31-36(32,29-15-19-34-20-16-29)24-9-7-22(8-10-24)25-21-35-26(27-23-5-2-1-3-6-23)30(25)12-4-11-28-13-17-33-18-14-28/h1-3,5-10,21H,4,11-20H2/b27-26-
InChIKeyNKLDKNRLVUDMKD-RQZHXJHFSA-N
MW528.70 g/mol
LogP3.19
Rot. Bonds8

About 3-(3-morpholin-4-ylpropyl)-4-(4-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine

3-(3-morpholin-4-ylpropyl)-4-(4-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine (PubChem CID 3774915) has the molecular formula C26H32N4O4S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is 3-(3-morpholin-4-ylpropyl)-4-(4-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(3-morpholin-4-ylpropyl)-4-(4-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine
PubChem CID3774915
Molecular FormulaC26H32N4O4S2
Molecular Weight528.70 g/mol
Exact Mass528.19
IUPAC Name3-(3-morpholin-4-ylpropyl)-4-(4-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine
SMILESO=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCCN2CCOCC2)cc1)N1CCOCC1
InChIInChI=1S/C26H32N4O4S2/c31-36(32,29-15-19-34-20-16-29)24-9-7-22(8-10-24)25-21-35-26(27-23-5-2-1-3-6-23)30(25)12-4-11-28-13-17-33-18-14-28/h1-3,5-10,21H,4,11-20H2/b27-26-
InChIKeyNKLDKNRLVUDMKD-RQZHXJHFSA-N
XLogP3.19
TPSA76.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-(3-morpholin-4-ylpropyl)-4-(4-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine?
The IUPAC name of 3-(3-morpholin-4-ylpropyl)-4-(4-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine (CID 3774915) is 3-(3-morpholin-4-ylpropyl)-4-(4-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(3-morpholin-4-ylpropyl)-4-(4-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for 3-(3-morpholin-4-ylpropyl)-4-(4-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine is O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCCN2CCOCC2)cc1)N1CCOCC1.
What is the InChIKey of 3-(3-morpholin-4-ylpropyl)-4-(4-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine?
The InChIKey is NKLDKNRLVUDMKD-RQZHXJHFSA-N. The full InChI is InChI=1S/C26H32N4O4S2/c31-36(32,29-15-19-34-20-16-29)24-9-7-22(8-10-24)25-21-35-26(27-23-5-2-1-3-6-23)30(25)12-4-11-28-13-17-33-18-14-28/h1-3,5-10,21H,4,11-20H2/b27-26-.
What are the key properties of 3-(3-morpholin-4-ylpropyl)-4-(4-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine?
3-(3-morpholin-4-ylpropyl)-4-(4-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine has a molecular weight of 528.70 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-morpholin-4-ylpropyl)-4-(4-morpholin-4-ylsulfonylphenyl)-N-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 3774915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).