4-[[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide

C22H25N3O3S2 — CID 122185244

IUPAC4-[[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
SMILESCOc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2C2CCCCC2)cc1
InChIInChI=1S/C22H25N3O3S2/c1-28-19-11-7-16(8-12-19)21-15-29-22(25(21)18-5-3-2-4-6-18)24-17-9-13-20(14-10-17)30(23,26)27/h7-15,18H,2-6H2,1H3,(H2,23,26,27)/b24-22-
InChIKeyIKGASMNOEDXJEV-GYHWCHFESA-N
MW443.59 g/mol
LogP4.61
Rot. Bonds5

About 4-[[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide

4-[[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide (PubChem CID 122185244) has the molecular formula C22H25N3O3S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is 4-[[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
PubChem CID122185244
Molecular FormulaC22H25N3O3S2
Molecular Weight443.59 g/mol
Exact Mass443.13
IUPAC Name4-[[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
SMILESCOc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2C2CCCCC2)cc1
InChIInChI=1S/C22H25N3O3S2/c1-28-19-11-7-16(8-12-19)21-15-29-22(25(21)18-5-3-2-4-6-18)24-17-9-13-20(14-10-17)30(23,26)27/h7-15,18H,2-6H2,1H3,(H2,23,26,27)/b24-22-
InChIKeyIKGASMNOEDXJEV-GYHWCHFESA-N
XLogP4.61
TPSA86.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-N-(2-Methoxyphenyl)-3-methyl-4-[4-(pyrrolidine-1-sulfonyl)phenyl]-2,3-dihydro-1,3-thiazol-2-imine
CID 4605024
4-[[4-(4-Methoxyphenyl)-3-phenyl-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 145980216
4-[[3-Ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide
CID 156020567
4-[4-[(4-Methoxyphenyl)methyl]-1,1-dioxo-1,2,4-thiadiazinan-2-yl]benzenesulfonamide
CID 164617538
3-ethyl-4-(3-fluoro-4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-imine
CID 693862
4-[2-(3-Fluoro-4-methoxyphenyl)-4,5-dihydroimidazol-1-yl]benzenesulfonamide
CID 118710115
N-(3-(3-(Dimethylamino)propyl)-4-(4-methoxyphenyl)-1,3-thiazol-2(3H)-ylidene)aniline
CID 396118
2-[(2Z)-4-(4-methoxyphenyl)-2-(phenylimino)-1,3-thiazol-3(2H)-yl]ethanol
CID 701126
N-(4-ethoxyphenyl)-N-(4-[4-(4-morpholinylsulfonyl)phenyl]-3-propyl-1,3-thiazol-2(3H)-ylidene)amine
CID 1037718
6,7-Bis(4-methoxyphenyl)-3,4-dihydro-[1,3]thiazolo[2,3-c][1,2,4]thiadiazine 2,2-dioxide
CID 2388857
4-(1,1-dioxido-1,2-thiazinan-2-yl)-N-(4-methoxybenzyl)benzenesulfonamide
CID 7517116
4-methoxy-N-phenyl-N'-(4-sulfamoylphenyl)benzenecarboximidamide
CID 72375718

Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?
The IUPAC name of 4-[[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide (CID 122185244) is 4-[[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?
The canonical SMILES for 4-[[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide is COc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2C2CCCCC2)cc1.
What is the InChIKey of 4-[[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?
The InChIKey is IKGASMNOEDXJEV-GYHWCHFESA-N. The full InChI is InChI=1S/C22H25N3O3S2/c1-28-19-11-7-16(8-12-19)21-15-29-22(25(21)18-5-3-2-4-6-18)24-17-9-13-20(14-10-17)30(23,26)27/h7-15,18H,2-6H2,1H3,(H2,23,26,27)/b24-22-.
What are the key properties of 4-[[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide?
4-[[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide has a molecular weight of 443.59 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyclohexyl-4-(4-methoxyphenyl)-1,3-thiazol-2-ylidene]amino]benzenesulfonamide is sourced from PubChem (CID 122185244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).