N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

C21H26ClN5O3S2 — CID 135840292

IUPACN-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCCn1c(C)cc(C2=NN/C(=N/c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)SC2)c1C
InChIInChI=1S/C21H26ClN5O3S2/c1-4-27-14(2)11-17(15(27)3)20-13-31-21(25-24-20)23-19-12-16(5-6-18(19)22)32(28,29)26-7-9-30-10-8-26/h5-6,11-12H,4,7-10,13H2,1-3H3,(H,23,25)
InChIKeyROTYBXKPOUAGNY-UHFFFAOYSA-N
MW496.06 g/mol
LogP3.53
Rot. Bonds5

About N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135840292) has the molecular formula C21H26ClN5O3S2 and a molecular weight of 496.06 g/mol. Its IUPAC name is N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135840292
Molecular FormulaC21H26ClN5O3S2
Molecular Weight496.06 g/mol
Exact Mass495.12
IUPAC NameN-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCCn1c(C)cc(C2=NN/C(=N/c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)SC2)c1C
InChIInChI=1S/C21H26ClN5O3S2/c1-4-27-14(2)11-17(15(27)3)20-13-31-21(25-24-20)23-19-12-16(5-6-18(19)22)32(28,29)26-7-9-30-10-8-26/h5-6,11-12H,4,7-10,13H2,1-3H3,(H,23,25)
InChIKeyROTYBXKPOUAGNY-UHFFFAOYSA-N
XLogP3.53
TPSA88.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.06
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
N-(2-chlorophenyl)-5-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135927441
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16521123
5-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-N-(2-fluorophenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135802897
N-(2,4-dichlorophenyl)-5-[1-(1,1-dioxothiolan-3-yl)-2,5-dimethylpyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135954950
N-(4-methylphenyl)-5-(4-piperidin-1-ylsulfonylphenyl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135555648
N-tert-butyl-5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135400010
4-[1-(3,4-dichlorophenyl)sulfonylpiperidin-4-yl]morpholine
CID 68554209
(3Z)-3-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
CID 6239507
N-benzyl-5-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672880
5-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-[[(2S)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135672759
5-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
CID 135767658

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of 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) is N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is CCn1c(C)cc(C2=NN/C(=N/c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)SC2)c1C.
What is the InChIKey of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is ROTYBXKPOUAGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3S2/c1-4-27-14(2)11-17(15(27)3)20-13-31-21(25-24-20)23-19-12-16(5-6-18(19)22)32(28,29)26-7-9-30-10-8-26/h5-6,11-12H,4,7-10,13H2,1-3H3,(H,23,25).
What are the key properties of N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 496.06 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-(1-ethyl-2,5-dimethylpyrrol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135840292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).