3-[[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]methyl]benzamide

C18H16N6O2S — CID 139311678

IUPAC3-[[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]methyl]benzamide
SMILESNC(=O)c1cccc(C/N=C2/NN=C(c3ccc4[nH]c(=O)[nH]c4c3)CS2)c1
InChIInChI=1S/C18H16N6O2S/c19-16(25)12-3-1-2-10(6-12)8-20-18-24-23-15(9-27-18)11-4-5-13-14(7-11)22-17(26)21-13/h1-7H,8-9H2,(H2,19,25)(H,20,24)(H2,21,22,26)
InChIKeyHTOLZBZHWZTPAJ-UHFFFAOYSA-N
MW380.43 g/mol
LogP1.55
Rot. Bonds4

About 3-[[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]methyl]benzamide

3-[[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]methyl]benzamide (PubChem CID 139311678) has the molecular formula C18H16N6O2S and a molecular weight of 380.43 g/mol. Its IUPAC name is 3-[[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]methyl]benzamide
PubChem CID139311678
Molecular FormulaC18H16N6O2S
Molecular Weight380.43 g/mol
Exact Mass380.11
IUPAC Name3-[[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]methyl]benzamide
SMILESNC(=O)c1cccc(C/N=C2/NN=C(c3ccc4[nH]c(=O)[nH]c4c3)CS2)c1
InChIInChI=1S/C18H16N6O2S/c19-16(25)12-3-1-2-10(6-12)8-20-18-24-23-15(9-27-18)11-4-5-13-14(7-11)22-17(26)21-13/h1-7H,8-9H2,(H2,19,25)(H,20,24)(H2,21,22,26)
InChIKeyHTOLZBZHWZTPAJ-UHFFFAOYSA-N
XLogP1.55
TPSA128.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]methyl]benzamide?
The IUPAC name of 3-[[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]methyl]benzamide (CID 139311678) is 3-[[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]methyl]benzamide?
The canonical SMILES for 3-[[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]methyl]benzamide is NC(=O)c1cccc(C/N=C2/NN=C(c3ccc4[nH]c(=O)[nH]c4c3)CS2)c1.
What is the InChIKey of 3-[[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]methyl]benzamide?
The InChIKey is HTOLZBZHWZTPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O2S/c19-16(25)12-3-1-2-10(6-12)8-20-18-24-23-15(9-27-18)11-4-5-13-14(7-11)22-17(26)21-13/h1-7H,8-9H2,(H2,19,25)(H,20,24)(H2,21,22,26).
What are the key properties of 3-[[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]methyl]benzamide?
3-[[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]methyl]benzamide has a molecular weight of 380.43 g/mol, XLogP of 1.55, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3,6-dihydro-1,3,4-thiadiazin-2-ylidene]amino]methyl]benzamide is sourced from PubChem (CID 139311678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).