N'-[2,5-dimethyl-4-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide

C23H27N3O2S2 — CID 71250702

IUPACN'-[2,5-dimethyl-4-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)cc1C
InChIInChI=1S/C23H27N3O2S2/c1-6-26(4)15-24-21-12-16(2)19(11-17(21)3)13-23-25-22(14-29-23)18-7-9-20(10-8-18)30(5,27)28/h7-12,14-15H,6,13H2,1-5H3/b24-15+
InChIKeySEGWQPRBIUXBMU-BUVRLJJBSA-N
MW441.62 g/mol
LogP5.03
Rot. Bonds7

About N'-[2,5-dimethyl-4-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide

N'-[2,5-dimethyl-4-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 71250702) has the molecular formula C23H27N3O2S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2,5-dimethyl-4-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID71250702
Molecular FormulaC23H27N3O2S2
Molecular Weight441.62 g/mol
Exact Mass441.15
IUPAC NameN'-[2,5-dimethyl-4-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)cc1C
InChIInChI=1S/C23H27N3O2S2/c1-6-26(4)15-24-21-12-16(2)19(11-17(21)3)13-23-25-22(14-29-23)18-7-9-20(10-8-18)30(5,27)28/h7-12,14-15H,6,13H2,1-5H3/b24-15+
InChIKeySEGWQPRBIUXBMU-BUVRLJJBSA-N
XLogP5.03
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2,5-dimethyl-4-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2,5-dimethyl-4-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide (CID 71250702) is N'-[2,5-dimethyl-4-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2,5-dimethyl-4-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2,5-dimethyl-4-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Cc2nc(-c3ccc(S(C)(=O)=O)cc3)cs2)cc1C.
What is the InChIKey of N'-[2,5-dimethyl-4-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is SEGWQPRBIUXBMU-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H27N3O2S2/c1-6-26(4)15-24-21-12-16(2)19(11-17(21)3)13-23-25-22(14-29-23)18-7-9-20(10-8-18)30(5,27)28/h7-12,14-15H,6,13H2,1-5H3/b24-15+.
What are the key properties of N'-[2,5-dimethyl-4-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2,5-dimethyl-4-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 441.62 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2,5-dimethyl-4-[[4-(4-methylsulfonylphenyl)-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 71250702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).