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

C19H18Cl2N8O4S2 — CID 16729286

IUPACN-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide
SMILESO=C(CCl)NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccccc1
InChIInChI=1S/C19H18Cl2N8O4S2/c20-7-14(30)23-18-22-12(9-34-18)6-13-24-27-19(35-10-16(32)26-25-15(31)8-21)29(13)28-17(33)11-4-2-1-3-5-11/h1-5,9H,6-8,10H2,(H,25,31)(H,26,32)(H,28,33)(H,22,23,30)
InChIKeyWKMWVRQSEXHGRD-UHFFFAOYSA-N
MW557.45 g/mol
LogP1.36
Rot. Bonds10

About N-[3-[[2-[(2-chloroacetyl)amino]-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-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide (PubChem CID 16729286) has the molecular formula C19H18Cl2N8O4S2 and a molecular weight of 557.45 g/mol. Its IUPAC name is N-[3-[[2-[(2-chloroacetyl)amino]-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-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide
PubChem CID16729286
Molecular FormulaC19H18Cl2N8O4S2
Molecular Weight557.45 g/mol
Exact Mass556.03
IUPAC NameN-[3-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide
SMILESO=C(CCl)NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccccc1
InChIInChI=1S/C19H18Cl2N8O4S2/c20-7-14(30)23-18-22-12(9-34-18)6-13-24-27-19(35-10-16(32)26-25-15(31)8-21)29(13)28-17(33)11-4-2-1-3-5-11/h1-5,9H,6-8,10H2,(H,25,31)(H,26,32)(H,28,33)(H,22,23,30)
InChIKeyWKMWVRQSEXHGRD-UHFFFAOYSA-N
XLogP1.36
TPSA160.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.45
LogP ≤ 51.36
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'}

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

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Related Compounds

N-[3-[(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylsulfanyl]-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide
CID 16729294
N-[3-[2-(2-benzoylhydrazinyl)-2-oxoethyl]sulfanyl-5-[[2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]-1,2,4-triazol-4-yl]benzamide
CID 53304650
N-[2-[[4-(chloromethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 108768191
N-[[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 3882356
N-[4-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]-1,3-thiazol-2-yl]benzamide
CID 29370806
2-[[5-(methoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17136992
N'-[2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]benzohydrazide
CID 7810350
N'-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 42411555
N-[3-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]amino]-3-oxopropyl]benzamide
CID 42933420
N-[1-[2-(2-benzamido-1,3-thiazol-4-yl)acetyl]piperidin-4-yl]benzamide
CID 41483133
2-chloro-N-[4-(2-oxoethyl)-1,3-thiazol-2-yl]acetamide
CID 54546949
2-[2-[(2-phenylsulfanylacetyl)amino]-1,3-thiazol-4-yl]acetate
CID 6932823

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(2-chloroacetyl)amino]-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-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide (CID 16729286) is N-[3-[[2-[(2-chloroacetyl)amino]-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-[(2-chloroacetyl)amino]-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-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-5-[2-[2-(2-chloroacetyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-4-yl]benzamide is O=C(CCl)NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccccc1.
What is the InChIKey of N-[3-[[2-[(2-chloroacetyl)amino]-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 WKMWVRQSEXHGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N8O4S2/c20-7-14(30)23-18-22-12(9-34-18)6-13-24-27-19(35-10-16(32)26-25-15(31)8-21)29(13)28-17(33)11-4-2-1-3-5-11/h1-5,9H,6-8,10H2,(H,25,31)(H,26,32)(H,28,33)(H,22,23,30).
What are the key properties of N-[3-[[2-[(2-chloroacetyl)amino]-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-[(2-chloroacetyl)amino]-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 557.45 g/mol, XLogP of 1.36, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(2-chloroacetyl)amino]-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 16729286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).