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

C24H29N3O2S2 — CID 71494077

IUPACN'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(CS(=O)(=O)c3ccc(C)cc3)cs2)cc1C
InChIInChI=1S/C24H29N3O2S2/c1-6-27(5)16-25-23-12-18(3)20(11-19(23)4)13-24-26-21(14-30-24)15-31(28,29)22-9-7-17(2)8-10-22/h7-12,14,16H,6,13,15H2,1-5H3/b25-16+
InChIKeyJHCQQQKPEWGVTB-PCLIKHOPSA-N
MW455.65 g/mol
LogP5.24
Rot. Bonds8

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

N'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 71494077) has the molecular formula C24H29N3O2S2 and a molecular weight of 455.65 g/mol. Its IUPAC name is N'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID71494077
Molecular FormulaC24H29N3O2S2
Molecular Weight455.65 g/mol
Exact Mass455.17
IUPAC NameN'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Cc2nc(CS(=O)(=O)c3ccc(C)cc3)cs2)cc1C
InChIInChI=1S/C24H29N3O2S2/c1-6-27(5)16-25-23-12-18(3)20(11-19(23)4)13-24-26-21(14-30-24)15-31(28,29)22-9-7-17(2)8-10-22/h7-12,14,16H,6,13,15H2,1-5H3/b25-16+
InChIKeyJHCQQQKPEWGVTB-PCLIKHOPSA-N
XLogP5.24
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 55.24
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-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide (CID 71494077) is N'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Cc2nc(CS(=O)(=O)c3ccc(C)cc3)cs2)cc1C.
What is the InChIKey of N'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is JHCQQQKPEWGVTB-PCLIKHOPSA-N. The full InChI is InChI=1S/C24H29N3O2S2/c1-6-27(5)16-25-23-12-18(3)20(11-19(23)4)13-24-26-21(14-30-24)15-31(28,29)22-9-7-17(2)8-10-22/h7-12,14,16H,6,13,15H2,1-5H3/b25-16+.
What are the key properties of N'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide?
N'-[2,5-dimethyl-4-[[4-[(4-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 455.65 g/mol, XLogP of 5.24, 8 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-methylphenyl)sulfonylmethyl]-1,3-thiazol-2-yl]methyl]phenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 71494077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).