N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-N-methylmethanesulfonamide

C21H26N4O4S2 — CID 135954986

IUPACN-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-N-methylmethanesulfonamide
SMILESCOc1ccc(CC/N=C2/NN=C(c3ccc(N(C)S(C)(=O)=O)cc3)CS2)cc1OC
InChIInChI=1S/C21H26N4O4S2/c1-25(31(4,26)27)17-8-6-16(7-9-17)18-14-30-21(24-23-18)22-12-11-15-5-10-19(28-2)20(13-15)29-3/h5-10,13H,11-12,14H2,1-4H3,(H,22,24)
InChIKeyCWCBMFUGMUYRRT-UHFFFAOYSA-N
MW462.60 g/mol
LogP2.74
Rot. Bonds8

About N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-N-methylmethanesulfonamide

N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-N-methylmethanesulfonamide (PubChem CID 135954986) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-N-methylmethanesulfonamide
PubChem CID135954986
Molecular FormulaC21H26N4O4S2
Molecular Weight462.60 g/mol
Exact Mass462.14
IUPAC NameN-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-N-methylmethanesulfonamide
SMILESCOc1ccc(CC/N=C2/NN=C(c3ccc(N(C)S(C)(=O)=O)cc3)CS2)cc1OC
InChIInChI=1S/C21H26N4O4S2/c1-25(31(4,26)27)17-8-6-16(7-9-17)18-14-30-21(24-23-18)22-12-11-15-5-10-19(28-2)20(13-15)29-3/h5-10,13H,11-12,14H2,1-4H3,(H,22,24)
InChIKeyCWCBMFUGMUYRRT-UHFFFAOYSA-N
XLogP2.74
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]benzamide
CID 135840296
5-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135673034
N-[4-(2-tert-butylimino-3,6-dihydro-1,3,4-thiadiazin-5-yl)phenyl]-N-methylmethanesulfonamide;hydrochloride
CID 135569712
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135954985
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-1,3-thiazolidin-2-imine
CID 135934558
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,4-dimethyl-1,3-thiazinan-2-imine
CID 136984810
N-[(4-methoxyphenyl)methyl]-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135454497
N-(3-bromophenyl)-5-(3,4-dimethoxyphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135794908
N-benzyl-5-phenyl-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135439878
N-[2-(3,4-dimethoxyphenyl)ethyl]propan-2-imine
CID 10857049
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2279376
2-(3,4-dimethoxyphenyl)-1-[5-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]ethanone
CID 59355858

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-N-methylmethanesulfonamide (CID 135954986) is N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-N-methylmethanesulfonamide is COc1ccc(CC/N=C2/NN=C(c3ccc(N(C)S(C)(=O)=O)cc3)CS2)cc1OC.
What is the InChIKey of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is CWCBMFUGMUYRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-25(31(4,26)27)17-8-6-16(7-9-17)18-14-30-21(24-23-18)22-12-11-15-5-10-19(28-2)20(13-15)29-3/h5-10,13H,11-12,14H2,1-4H3,(H,22,24).
What are the key properties of N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-N-methylmethanesulfonamide?
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 462.60 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-3,6-dihydro-1,3,4-thiadiazin-5-yl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 135954986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).