N-(2,3-dimethylphenyl)-5-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

C21H24N4O2S2 — CID 135921100

IUPACN-(2,3-dimethylphenyl)-5-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cccc(/N=C2/NN=C(c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)CS2)c1C
InChIInChI=1S/C21H24N4O2S2/c1-13-6-5-7-18(15(13)3)22-21-24-23-19(12-28-21)16-8-9-20-17(11-16)10-14(2)25(20)29(4,26)27/h5-9,11,14H,10,12H2,1-4H3,(H,22,24)/t14-/m0/s1
InChIKeySXQQEKNZWIBKFJ-AWEZNQCLSA-N
MW428.58 g/mol
LogP3.74
Rot. Bonds3

About N-(2,3-dimethylphenyl)-5-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine

N-(2,3-dimethylphenyl)-5-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (PubChem CID 135921100) has the molecular formula C21H24N4O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-5-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-5-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
PubChem CID135921100
Molecular FormulaC21H24N4O2S2
Molecular Weight428.58 g/mol
Exact Mass428.13
IUPAC NameN-(2,3-dimethylphenyl)-5-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine
SMILESCc1cccc(/N=C2/NN=C(c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)CS2)c1C
InChIInChI=1S/C21H24N4O2S2/c1-13-6-5-7-18(15(13)3)22-21-24-23-19(12-28-21)16-8-9-20-17(11-16)10-14(2)25(20)29(4,26)27/h5-9,11,14H,10,12H2,1-4H3,(H,22,24)/t14-/m0/s1
InChIKeySXQQEKNZWIBKFJ-AWEZNQCLSA-N
XLogP3.74
TPSA74.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2,3-dimethylphenyl)-5-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-5-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The IUPAC name of N-(2,3-dimethylphenyl)-5-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine (CID 135921100) is N-(2,3-dimethylphenyl)-5-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine.
What is the SMILES notation for N-(2,3-dimethylphenyl)-5-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The canonical SMILES for N-(2,3-dimethylphenyl)-5-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is Cc1cccc(/N=C2/NN=C(c3ccc4c(c3)C[C@H](C)N4S(C)(=O)=O)CS2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-5-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
The InChIKey is SXQQEKNZWIBKFJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N4O2S2/c1-13-6-5-7-18(15(13)3)22-21-24-23-19(12-28-21)16-8-9-20-17(11-16)10-14(2)25(20)29(4,26)27/h5-9,11,14H,10,12H2,1-4H3,(H,22,24)/t14-/m0/s1.
What are the key properties of N-(2,3-dimethylphenyl)-5-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine?
N-(2,3-dimethylphenyl)-5-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine has a molecular weight of 428.58 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-5-[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]-3,6-dihydro-1,3,4-thiadiazin-2-imine is sourced from PubChem (CID 135921100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).