N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide

C19H19ClN8O4S2 — CID 16729287

IUPACN-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide
SMILESCC(=O)Nc1nc(Cc2nnc(SCC(=O)NNC(=O)CCl)n2NC(=O)c2ccccc2)cs1
InChIInChI=1S/C19H19ClN8O4S2/c1-11(29)21-18-22-13(9-33-18)7-14-23-26-19(34-10-16(31)25-24-15(30)8-20)28(14)27-17(32)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,24,30)(H,25,31)(H,27,32)(H,21,22,29)
InChIKeyZOEQGBNLXUEEQJ-UHFFFAOYSA-N
MW523.00 g/mol
LogP1.15
Rot. Bonds9

About N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide

N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide (PubChem CID 16729287) has the molecular formula C19H19ClN8O4S2 and a molecular weight of 523.00 g/mol. Its IUPAC name is N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide
PubChem CID16729287
Molecular FormulaC19H19ClN8O4S2
Molecular Weight523.00 g/mol
Exact Mass522.07
IUPAC NameN-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide
SMILESCC(=O)Nc1nc(Cc2nnc(SCC(=O)NNC(=O)CCl)n2NC(=O)c2ccccc2)cs1
InChIInChI=1S/C19H19ClN8O4S2/c1-11(29)21-18-22-13(9-33-18)7-14-23-26-19(34-10-16(31)25-24-15(30)8-20)28(14)27-17(32)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,24,30)(H,25,31)(H,27,32)(H,21,22,29)
InChIKeyZOEQGBNLXUEEQJ-UHFFFAOYSA-N
XLogP1.15
TPSA160.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.00
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide?
The IUPAC name of N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide (CID 16729287) is N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide.
What is the SMILES notation for N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide?
The canonical SMILES for N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide is CC(=O)Nc1nc(Cc2nnc(SCC(=O)NNC(=O)CCl)n2NC(=O)c2ccccc2)cs1.
What is the InChIKey of N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide?
The InChIKey is ZOEQGBNLXUEEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN8O4S2/c1-11(29)21-18-22-13(9-33-18)7-14-23-26-19(34-10-16(31)25-24-15(30)8-20)28(14)27-17(32)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,24,30)(H,25,31)(H,27,32)(H,21,22,29).
What are the key properties of N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide?
N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide has a molecular weight of 523.00 g/mol, XLogP of 1.15, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide is sourced from PubChem (CID 16729287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).