5-[2-(3-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2-hydroxybenzamide

C16H13ClN4O2S — CID 135950020

IUPAC5-[2-(3-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2-hydroxybenzamide
SMILESNC(=O)c1cc(C2=NN/C(=N/c3cccc(Cl)c3)SC2)ccc1O
InChIInChI=1S/C16H13ClN4O2S/c17-10-2-1-3-11(7-10)19-16-21-20-13(8-24-16)9-4-5-14(22)12(6-9)15(18)23/h1-7,22H,8H2,(H2,18,23)(H,19,21)
InChIKeyRNAQXTJLMQQZDA-UHFFFAOYSA-N
MW360.83 g/mol
LogP2.87
Rot. Bonds3

About 5-[2-(3-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2-hydroxybenzamide

5-[2-(3-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2-hydroxybenzamide (PubChem CID 135950020) has the molecular formula C16H13ClN4O2S and a molecular weight of 360.83 g/mol. Its IUPAC name is 5-[2-(3-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[2-(3-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2-hydroxybenzamide
PubChem CID135950020
Molecular FormulaC16H13ClN4O2S
Molecular Weight360.83 g/mol
Exact Mass360.04
IUPAC Name5-[2-(3-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2-hydroxybenzamide
SMILESNC(=O)c1cc(C2=NN/C(=N/c3cccc(Cl)c3)SC2)ccc1O
InChIInChI=1S/C16H13ClN4O2S/c17-10-2-1-3-11(7-10)19-16-21-20-13(8-24-16)9-4-5-14(22)12(6-9)15(18)23/h1-7,22H,8H2,(H2,18,23)(H,19,21)
InChIKeyRNAQXTJLMQQZDA-UHFFFAOYSA-N
XLogP2.87
TPSA100.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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 5-[2-(3-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2-hydroxybenzamide?
The IUPAC name of 5-[2-(3-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2-hydroxybenzamide (CID 135950020) is 5-[2-(3-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2-hydroxybenzamide.
What is the SMILES notation for 5-[2-(3-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2-hydroxybenzamide?
The canonical SMILES for 5-[2-(3-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2-hydroxybenzamide is NC(=O)c1cc(C2=NN/C(=N/c3cccc(Cl)c3)SC2)ccc1O.
What is the InChIKey of 5-[2-(3-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2-hydroxybenzamide?
The InChIKey is RNAQXTJLMQQZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2S/c17-10-2-1-3-11(7-10)19-16-21-20-13(8-24-16)9-4-5-14(22)12(6-9)15(18)23/h1-7,22H,8H2,(H2,18,23)(H,19,21).
What are the key properties of 5-[2-(3-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2-hydroxybenzamide?
5-[2-(3-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2-hydroxybenzamide has a molecular weight of 360.83 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chlorophenyl)imino-3,6-dihydro-1,3,4-thiadiazin-5-yl]-2-hydroxybenzamide is sourced from PubChem (CID 135950020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).