3-butyl-4-(furan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine

C21H25N3O4S2 — CID 23961566

IUPAC3-butyl-4-(furan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
SMILESCCCCn1c(-c2ccco2)cs/c1=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H25N3O4S2/c1-2-3-10-24-19(20-5-4-13-28-20)16-29-21(24)22-17-6-8-18(9-7-17)30(25,26)23-11-14-27-15-12-23/h4-9,13,16H,2-3,10-12,14-15H2,1H3/b22-21+
InChIKeyHWIZRGWKMKHZIB-QURGRASLSA-N
MW447.58 g/mol
LogP3.86
Rot. Bonds7

About 3-butyl-4-(furan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine

3-butyl-4-(furan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine (PubChem CID 23961566) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-butyl-4-(furan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-butyl-4-(furan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
PubChem CID23961566
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC Name3-butyl-4-(furan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
SMILESCCCCn1c(-c2ccco2)cs/c1=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H25N3O4S2/c1-2-3-10-24-19(20-5-4-13-28-20)16-29-21(24)22-17-6-8-18(9-7-17)30(25,26)23-11-14-27-15-12-23/h4-9,13,16H,2-3,10-12,14-15H2,1H3/b22-21+
InChIKeyHWIZRGWKMKHZIB-QURGRASLSA-N
XLogP3.86
TPSA77.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.86
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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Related Compounds

4-(furan-2-yl)-3-(furan-2-ylmethyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 23912501
N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-3-pentyl-1,3-thiazol-2-imine
CID 18813162
4-(furan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(1-phenylethyl)-1,3-thiazol-2-imine
CID 23769973
3-butyl-N-(3,4-dimethylphenyl)-4-(furan-2-yl)-1,3-thiazol-2-imine
CID 23829109
N-(4-ethoxyphenyl)-3-(furan-2-ylmethyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812872
3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813136
2-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]ethanol
CID 3665554
N-(4-ethoxyphenyl)-3-(2-methoxyethyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813008
4-[4-(azepan-1-ylsulfonyl)phenyl]-N-(4-methoxyphenyl)-3-(3-morpholin-4-ylpropyl)-1,3-thiazol-2-imine
CID 18812836
4-methyl-3-(3-methylbutyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 23800397
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-(3-morpholin-4-ylpropyl)-N-phenyl-1,3-thiazol-2-imine
CID 5120876
4-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-3-pentyl-N-phenyl-1,3-thiazol-2-imine
CID 5229088

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-(furan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-butyl-4-(furan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine (CID 23961566) is 3-butyl-4-(furan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-butyl-4-(furan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-butyl-4-(furan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine is CCCCn1c(-c2ccco2)cs/c1=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 3-butyl-4-(furan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The InChIKey is HWIZRGWKMKHZIB-QURGRASLSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-2-3-10-24-19(20-5-4-13-28-20)16-29-21(24)22-17-6-8-18(9-7-17)30(25,26)23-11-14-27-15-12-23/h4-9,13,16H,2-3,10-12,14-15H2,1H3/b22-21+.
What are the key properties of 3-butyl-4-(furan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?
3-butyl-4-(furan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine has a molecular weight of 447.58 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-(furan-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23961566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).