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

C24H21ClN8O3S2 — CID 16729290

IUPACN-[3-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide
SMILESO=C(CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccccc1)N/N=C/c1ccccc1
InChIInChI=1S/C24H21ClN8O3S2/c25-12-20(34)28-23-27-18(14-37-23)11-19-29-31-24(33(19)32-22(36)17-9-5-2-6-10-17)38-15-21(35)30-26-13-16-7-3-1-4-8-16/h1-10,13-14H,11-12,15H2,(H,30,35)(H,32,36)(H,27,28,34)/b26-13+
InChIKeyNHUPUIRYSOEJFS-LGJNPRDNSA-N
MW569.07 g/mol
LogP3.13
Rot. Bonds11

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

N-[3-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide (PubChem CID 16729290) has the molecular formula C24H21ClN8O3S2 and a molecular weight of 569.07 g/mol. Its IUPAC name is N-[3-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[3-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide
PubChem CID16729290
Molecular FormulaC24H21ClN8O3S2
Molecular Weight569.07 g/mol
Exact Mass568.09
IUPAC NameN-[3-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide
SMILESO=C(CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccccc1)N/N=C/c1ccccc1
InChIInChI=1S/C24H21ClN8O3S2/c25-12-20(34)28-23-27-18(14-37-23)11-19-29-31-24(33(19)32-22(36)17-9-5-2-6-10-17)38-15-21(35)30-26-13-16-7-3-1-4-8-16/h1-10,13-14H,11-12,15H2,(H,30,35)(H,32,36)(H,27,28,34)/b26-13+
InChIKeyNHUPUIRYSOEJFS-LGJNPRDNSA-N
XLogP3.13
TPSA143.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.07
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide?
The IUPAC name of N-[3-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide (CID 16729290) is N-[3-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide.
What is the SMILES notation for N-[3-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide?
The canonical SMILES for N-[3-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide is O=C(CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccccc1)N/N=C/c1ccccc1.
What is the InChIKey of N-[3-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide?
The InChIKey is NHUPUIRYSOEJFS-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H21ClN8O3S2/c25-12-20(34)28-23-27-18(14-37-23)11-19-29-31-24(33(19)32-22(36)17-9-5-2-6-10-17)38-15-21(35)30-26-13-16-7-3-1-4-8-16/h1-10,13-14H,11-12,15H2,(H,30,35)(H,32,36)(H,27,28,34)/b26-13+.
What are the key properties of N-[3-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide?
N-[3-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide has a molecular weight of 569.07 g/mol, XLogP of 3.13, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(2E)-2-benzylidenehydrazinyl]-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide is sourced from PubChem (CID 16729290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).