N-[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide

C20H16N6O2S2 — CID 16729260

IUPACN-[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(Cc2n[nH]c(=S)n2NC(=O)c2ccccc2)cs1)c1ccccc1
InChIInChI=1S/C20H16N6O2S2/c27-17(13-7-3-1-4-8-13)22-19-21-15(12-30-19)11-16-23-24-20(29)26(16)25-18(28)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,24,29)(H,25,28)(H,21,22,27)
InChIKeyAWGZLVOZDDBKNB-UHFFFAOYSA-N
MW436.52 g/mol
LogP3.62
Rot. Bonds6

About N-[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide

N-[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide (PubChem CID 16729260) has the molecular formula C20H16N6O2S2 and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide
PubChem CID16729260
Molecular FormulaC20H16N6O2S2
Molecular Weight436.52 g/mol
Exact Mass436.08
IUPAC NameN-[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(Cc2n[nH]c(=S)n2NC(=O)c2ccccc2)cs1)c1ccccc1
InChIInChI=1S/C20H16N6O2S2/c27-17(13-7-3-1-4-8-13)22-19-21-15(12-30-19)11-16-23-24-20(29)26(16)25-18(28)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,24,29)(H,25,28)(H,21,22,27)
InChIKeyAWGZLVOZDDBKNB-UHFFFAOYSA-N
XLogP3.62
TPSA104.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide?
The IUPAC name of N-[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide (CID 16729260) is N-[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for N-[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for N-[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(Cc2n[nH]c(=S)n2NC(=O)c2ccccc2)cs1)c1ccccc1.
What is the InChIKey of N-[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide?
The InChIKey is AWGZLVOZDDBKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2S2/c27-17(13-7-3-1-4-8-13)22-19-21-15(12-30-19)11-16-23-24-20(29)26(16)25-18(28)14-9-5-2-6-10-14/h1-10,12H,11H2,(H,24,29)(H,25,28)(H,21,22,27).
What are the key properties of N-[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide?
N-[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide has a molecular weight of 436.52 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-benzamido-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 16729260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).