3-[[5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide

C21H23N5O2S2 — CID 135447490

IUPAC3-[[5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
SMILESCCc1cccc2c(C3=NN/C(=N/c4cccc(S(=O)(=O)N(C)C)c4)SC3)c[nH]c12
InChIInChI=1S/C21H23N5O2S2/c1-4-14-7-5-10-17-18(12-22-20(14)17)19-13-29-21(25-24-19)23-15-8-6-9-16(11-15)30(27,28)26(2)3/h5-12,22H,4,13H2,1-3H3,(H,23,25)
InChIKeyWHPVBXXPLGHPKD-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.71
Rot. Bonds5

About 3-[[5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide

3-[[5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide (PubChem CID 135447490) has the molecular formula C21H23N5O2S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 3-[[5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
PubChem CID135447490
Molecular FormulaC21H23N5O2S2
Molecular Weight441.58 g/mol
Exact Mass441.13
IUPAC Name3-[[5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide
SMILESCCc1cccc2c(C3=NN/C(=N/c4cccc(S(=O)(=O)N(C)C)c4)SC3)c[nH]c12
InChIInChI=1S/C21H23N5O2S2/c1-4-14-7-5-10-17-18(12-22-20(14)17)19-13-29-21(25-24-19)23-15-8-6-9-16(11-15)30(27,28)26(2)3/h5-12,22H,4,13H2,1-3H3,(H,23,25)
InChIKeyWHPVBXXPLGHPKD-UHFFFAOYSA-N
XLogP3.71
TPSA89.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.71
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide (CID 135447490) is 3-[[5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide is CCc1cccc2c(C3=NN/C(=N/c4cccc(S(=O)(=O)N(C)C)c4)SC3)c[nH]c12.
What is the InChIKey of 3-[[5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is WHPVBXXPLGHPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S2/c1-4-14-7-5-10-17-18(12-22-20(14)17)19-13-29-21(25-24-19)23-15-8-6-9-16(11-15)30(27,28)26(2)3/h5-12,22H,4,13H2,1-3H3,(H,23,25).
What are the key properties of 3-[[5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide?
3-[[5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 441.58 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(7-ethyl-1H-indol-3-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 135447490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).