N-[5-acetyl-3-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-ylidene]benzamide

C17H13N3O3S — CID 4549044

IUPACN-[5-acetyl-3-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-ylidene]benzamide
SMILESCC(=O)c1nn(-c2ccc(O)cc2)/c(=N/C(=O)c2ccccc2)s1
InChIInChI=1S/C17H13N3O3S/c1-11(21)16-19-20(13-7-9-14(22)10-8-13)17(24-16)18-15(23)12-5-3-2-4-6-12/h2-10,22H,1H3/b18-17-
InChIKeyIHKGRDPPVGQKBT-ZCXUNETKSA-N
MW339.38 g/mol
LogP2.58
Rot. Bonds3

About N-[5-acetyl-3-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-ylidene]benzamide

N-[5-acetyl-3-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-ylidene]benzamide (PubChem CID 4549044) has the molecular formula C17H13N3O3S and a molecular weight of 339.38 g/mol. Its IUPAC name is N-[5-acetyl-3-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-ylidene]benzamide.

Molecular Properties

Compound NameN-[5-acetyl-3-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-ylidene]benzamide
PubChem CID4549044
Molecular FormulaC17H13N3O3S
Molecular Weight339.38 g/mol
Exact Mass339.07
IUPAC NameN-[5-acetyl-3-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-ylidene]benzamide
SMILESCC(=O)c1nn(-c2ccc(O)cc2)/c(=N/C(=O)c2ccccc2)s1
InChIInChI=1S/C17H13N3O3S/c1-11(21)16-19-20(13-7-9-14(22)10-8-13)17(24-16)18-15(23)12-5-3-2-4-6-12/h2-10,22H,1H3/b18-17-
InChIKeyIHKGRDPPVGQKBT-ZCXUNETKSA-N
XLogP2.58
TPSA84.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-acetyl-3-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-ylidene]benzamide?
The IUPAC name of N-[5-acetyl-3-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-ylidene]benzamide (CID 4549044) is N-[5-acetyl-3-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-ylidene]benzamide.
What is the SMILES notation for N-[5-acetyl-3-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-ylidene]benzamide?
The canonical SMILES for N-[5-acetyl-3-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-ylidene]benzamide is CC(=O)c1nn(-c2ccc(O)cc2)/c(=N/C(=O)c2ccccc2)s1.
What is the InChIKey of N-[5-acetyl-3-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-ylidene]benzamide?
The InChIKey is IHKGRDPPVGQKBT-ZCXUNETKSA-N. The full InChI is InChI=1S/C17H13N3O3S/c1-11(21)16-19-20(13-7-9-14(22)10-8-13)17(24-16)18-15(23)12-5-3-2-4-6-12/h2-10,22H,1H3/b18-17-.
What are the key properties of N-[5-acetyl-3-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-ylidene]benzamide?
N-[5-acetyl-3-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-ylidene]benzamide has a molecular weight of 339.38 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-acetyl-3-(4-hydroxyphenyl)-1,3,4-thiadiazol-2-ylidene]benzamide is sourced from PubChem (CID 4549044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).