5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-morpholin-4-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C26H29N5O4S2 — CID 135498317

IUPAC5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-morpholin-4-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(-n2c(C)cc(C3=NN/C(=N/c4ccc(S(=O)(=O)N5CCOCC5)cc4)SC3)c2C)cc1
InChIInChI=1S/C26H29N5O4S2/c1-18-16-24(19(2)31(18)21-6-8-22(34-3)9-7-21)25-17-36-26(29-28-25)27-20-4-10-23(11-5-20)37(32,33)30-12-14-35-15-13-30/h4-11,16H,12-15,17H2,1-3H3,(H,27,29)
InChIKeyRDUFLLBVUIUFDG-UHFFFAOYSA-N
MW539.68 g/mol
LogP3.85
Rot. Bonds6

About 5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-morpholin-4-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-morpholin-4-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135498317) has the molecular formula C26H29N5O4S2 and a molecular weight of 539.68 g/mol. Its IUPAC name is 5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-morpholin-4-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound Name5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-morpholin-4-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135498317
Molecular FormulaC26H29N5O4S2
Molecular Weight539.68 g/mol
Exact Mass539.17
IUPAC Name5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-morpholin-4-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCOc1ccc(-n2c(C)cc(C3=NN/C(=N/c4ccc(S(=O)(=O)N5CCOCC5)cc4)SC3)c2C)cc1
InChIInChI=1S/C26H29N5O4S2/c1-18-16-24(19(2)31(18)21-6-8-22(34-3)9-7-21)25-17-36-26(29-28-25)27-20-4-10-23(11-5-20)37(32,33)30-12-14-35-15-13-30/h4-11,16H,12-15,17H2,1-3H3,(H,27,29)
InChIKeyRDUFLLBVUIUFDG-UHFFFAOYSA-N
XLogP3.85
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'thio_urea_L(1)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-[3-[2-(4-methoxyphenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
CID 135402353
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135840292
N,3-bis(4-methoxyphenyl)-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 18812771
N-(4-methylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135555648
1-(4-methoxyphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)methanimine
CID 3494713
methyl 4-[2,5-dimethyl-3-[2-(oxolan-2-ylmethylimino)-3,6-dihydro-1,3,4-thiadiazin-5-yl]pyrrol-1-yl]benzoate
CID 135512284
4-[4-(4-methoxy-2-morpholin-4-ylsulfonylphenyl)phenyl]sulfonylmorpholine
CID 71671443
3-cycloheptyl-4-(2,5-dimethoxyphenyl)-N-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-2-imine
CID 23827955
4-[[6-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]morpholine
CID 9311875
4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)-3-propan-2-yl-1,3-thiazol-2-imine
CID 23961498
2-[2-(4-methoxyphenyl)imino-4-(4-morpholin-4-ylsulfonylphenyl)-1,3-thiazol-3-yl]ethanol
CID 3665554
4-methoxy-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 28563195

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-morpholin-4-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-morpholin-4-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135498317) is 5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-morpholin-4-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for 5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-morpholin-4-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for 5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-morpholin-4-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is COc1ccc(-n2c(C)cc(C3=NN/C(=N/c4ccc(S(=O)(=O)N5CCOCC5)cc4)SC3)c2C)cc1.
What is the InChIKey of 5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-morpholin-4-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is RDUFLLBVUIUFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S2/c1-18-16-24(19(2)31(18)21-6-8-22(34-3)9-7-21)25-17-36-26(29-28-25)27-20-4-10-23(11-5-20)37(32,33)30-12-14-35-15-13-30/h4-11,16H,12-15,17H2,1-3H3,(H,27,29).
What are the key properties of 5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-morpholin-4-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-morpholin-4-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 539.68 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-morpholin-4-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135498317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).