N,3-bis(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine

C27H27N3O2S2 — CID 18813234

IUPACN,3-bis(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
SMILESCc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H27N3O2S2/c1-20-5-11-23(12-6-20)28-27-30(24-13-7-21(2)8-14-24)26(19-33-27)22-9-15-25(16-10-22)34(31,32)29-17-3-4-18-29/h5-16,19H,3-4,17-18H2,1-2H3/b28-27-
InChIKeyCPPDUKZIXSJDDJ-DQSJHHFOSA-N
MW489.67 g/mol
LogP5.84
Rot. Bonds5

About N,3-bis(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine

N,3-bis(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine (PubChem CID 18813234) has the molecular formula C27H27N3O2S2 and a molecular weight of 489.67 g/mol. Its IUPAC name is N,3-bis(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN,3-bis(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
PubChem CID18813234
Molecular FormulaC27H27N3O2S2
Molecular Weight489.67 g/mol
Exact Mass489.15
IUPAC NameN,3-bis(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
SMILESCc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H27N3O2S2/c1-20-5-11-23(12-6-20)28-27-30(24-13-7-21(2)8-14-24)26(19-33-27)22-9-15-25(16-10-22)34(31,32)29-17-3-4-18-29/h5-16,19H,3-4,17-18H2,1-2H3/b28-27-
InChIKeyCPPDUKZIXSJDDJ-DQSJHHFOSA-N
XLogP5.84
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.67
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 126478313
N,3-bis(4-ethoxyphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812995
N,3-bis(4-methoxyphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812771
N-(4-methylphenyl)-4-(4-piperidin-1-ylsulfonylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine
CID 18813276
N-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813116
N-(4-ethoxyphenyl)-3-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813022
3-ethyl-N-(4-methylphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813136
4-[4-(azepan-1-ylsulfonyl)phenyl]-3-tert-butyl-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 18812808
N-(4-ethoxyphenyl)-3-ethyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 146050869
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
3-(2-methylpropyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine;hydrobromide
CID 90484821
4-[4-(azepan-1-ylsulfonyl)phenyl]-3-(2-methoxyethyl)-N-(4-methoxyphenyl)-1,3-thiazol-2-imine
CID 18812782

Frequently Asked Questions

What is the IUPAC name of N,3-bis(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of N,3-bis(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine (CID 18813234) is N,3-bis(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for N,3-bis(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for N,3-bis(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine is Cc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2-c2ccc(C)cc2)cc1.
What is the InChIKey of N,3-bis(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
The InChIKey is CPPDUKZIXSJDDJ-DQSJHHFOSA-N. The full InChI is InChI=1S/C27H27N3O2S2/c1-20-5-11-23(12-6-20)28-27-30(24-13-7-21(2)8-14-24)26(19-33-27)22-9-15-25(16-10-22)34(31,32)29-17-3-4-18-29/h5-16,19H,3-4,17-18H2,1-2H3/b28-27-.
What are the key properties of N,3-bis(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine?
N,3-bis(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine has a molecular weight of 489.67 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-bis(4-methylphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 18813234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).