N,N-dimethyl-4-[3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide

C22H25N3O3S2 — CID 27350353

IUPACN,N-dimethyl-4-[3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccccc3)n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C22H25N3O3S2/c1-24(2)30(26,27)20-12-10-17(11-13-20)21-16-29-22(23-18-7-4-3-5-8-18)25(21)15-19-9-6-14-28-19/h3-5,7-8,10-13,16,19H,6,9,14-15H2,1-2H3/b23-22-/t19-/m0/s1
InChIKeyPLYMNMZIMYQOHX-ZABCRHKISA-N
MW443.59 g/mol
LogP3.88
Rot. Bonds6

About N,N-dimethyl-4-[3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide

N,N-dimethyl-4-[3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide (PubChem CID 27350353) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is N,N-dimethyl-4-[3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide
PubChem CID27350353
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC NameN,N-dimethyl-4-[3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccccc3)n2C[C@@H]2CCCO2)cc1
InChIInChI=1S/C22H25N3O3S2/c1-24(2)30(26,27)20-12-10-17(11-13-20)21-16-29-22(23-18-7-4-3-5-8-18)25(21)15-19-9-6-14-28-19/h3-5,7-8,10-13,16,19H,6,9,14-15H2,1-2H3/b23-22-/t19-/m0/s1
InChIKeyPLYMNMZIMYQOHX-ZABCRHKISA-N
XLogP3.88
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-[3-(oxolan-2-ylmethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide
CID 5245119
3-(oxolan-2-ylmethyl)-N-phenyl-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 3525288
N,N-dimethyl-3-[[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 4969245
N-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18813116
N,N-dimethyl-4-[3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide
CID 5229362
3-[[4-(2,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
CID 26860535
4-(6-methoxynaphthalen-2-yl)-3-(oxolan-2-ylmethyl)-N-phenyl-1,3-thiazol-2-imine
CID 23761409
N-(2-methylphenyl)-4-(4-methylphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 23799143
N-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)-4-phenyl-1,3-thiazol-2-imine
CID 23796102
4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-imine
CID 7720864
4-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 3432436
N,N-dimethyl-4-[2-(4-methylphenyl)imino-3-[(4-methylphenyl)methyl]-1,3-thiazol-4-yl]benzenesulfonamide
CID 18813258

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide (CID 27350353) is N,N-dimethyl-4-[3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-c2cs/c(=N\c3ccccc3)n2C[C@@H]2CCCO2)cc1.
What is the InChIKey of N,N-dimethyl-4-[3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide?
The InChIKey is PLYMNMZIMYQOHX-ZABCRHKISA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-24(2)30(26,27)20-12-10-17(11-13-20)21-16-29-22(23-18-7-4-3-5-8-18)25(21)15-19-9-6-14-28-19/h3-5,7-8,10-13,16,19H,6,9,14-15H2,1-2H3/b23-22-/t19-/m0/s1.
What are the key properties of N,N-dimethyl-4-[3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide?
N,N-dimethyl-4-[3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide has a molecular weight of 443.59 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[3-[[(2S)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 27350353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).