N-(2-methoxyphenyl)-3-methyl-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine

C21H23N3O4S2 — CID 3249083

IUPACN-(2-methoxyphenyl)-3-methyl-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
SMILESCOc1ccccc1/N=c1\scc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C
InChIInChI=1S/C21H23N3O4S2/c1-23-19(15-29-21(23)22-18-5-3-4-6-20(18)27-2)16-7-9-17(10-8-16)30(25,26)24-11-13-28-14-12-24/h3-10,15H,11-14H2,1-2H3/b22-21-
InChIKeyQLRMSUXVTPNOPT-DQRAZIAOSA-N
MW445.57 g/mol
LogP3.02
Rot. Bonds5

About N-(2-methoxyphenyl)-3-methyl-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine

N-(2-methoxyphenyl)-3-methyl-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine (PubChem CID 3249083) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3-methyl-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-3-methyl-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
PubChem CID3249083
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC NameN-(2-methoxyphenyl)-3-methyl-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
SMILESCOc1ccccc1/N=c1\scc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C
InChIInChI=1S/C21H23N3O4S2/c1-23-19(15-29-21(23)22-18-5-3-4-6-20(18)27-2)16-7-9-17(10-8-16)30(25,26)24-11-13-28-14-12-24/h3-10,15H,11-14H2,1-2H3/b22-21-
InChIKeyQLRMSUXVTPNOPT-DQRAZIAOSA-N
XLogP3.02
TPSA73.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.02
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 N-(2-methoxyphenyl)-3-methyl-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of N-(2-methoxyphenyl)-3-methyl-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine (CID 3249083) is N-(2-methoxyphenyl)-3-methyl-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N-(2-methoxyphenyl)-3-methyl-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for N-(2-methoxyphenyl)-3-methyl-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine is COc1ccccc1/N=c1\scc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C.
What is the InChIKey of N-(2-methoxyphenyl)-3-methyl-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The InChIKey is QLRMSUXVTPNOPT-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-23-19(15-29-21(23)22-18-5-3-4-6-20(18)27-2)16-7-9-17(10-8-16)30(25,26)24-11-13-28-14-12-24/h3-10,15H,11-14H2,1-2H3/b22-21-.
What are the key properties of N-(2-methoxyphenyl)-3-methyl-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine?
N-(2-methoxyphenyl)-3-methyl-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine has a molecular weight of 445.57 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-3-methyl-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 3249083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).