[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate

C17H14ClN3O5S — CID 9477631

IUPAC[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
SMILESCc1csc(CC(=O)NNC(=O)COC(=O)c2cc3cc(Cl)ccc3o2)n1
InChIInChI=1S/C17H14ClN3O5S/c1-9-8-27-16(19-9)6-14(22)20-21-15(23)7-25-17(24)13-5-10-4-11(18)2-3-12(10)26-13/h2-5,8H,6-7H2,1H3,(H,20,22)(H,21,23)
InChIKeyZOQHPSMILOIQFY-UHFFFAOYSA-N
MW407.84 g/mol
LogP2.40
Rot. Bonds5

About [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate

[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate (PubChem CID 9477631) has the molecular formula C17H14ClN3O5S and a molecular weight of 407.84 g/mol. Its IUPAC name is [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
PubChem CID9477631
Molecular FormulaC17H14ClN3O5S
Molecular Weight407.84 g/mol
Exact Mass407.03
IUPAC Name[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
SMILESCc1csc(CC(=O)NNC(=O)COC(=O)c2cc3cc(Cl)ccc3o2)n1
InChIInChI=1S/C17H14ClN3O5S/c1-9-8-27-16(19-9)6-14(22)20-21-15(23)7-25-17(24)13-5-10-4-11(18)2-3-12(10)26-13/h2-5,8H,6-7H2,1H3,(H,20,22)(H,21,23)
InChIKeyZOQHPSMILOIQFY-UHFFFAOYSA-N
XLogP2.40
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.84
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
CID 36711248
[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] naphthalene-2-carboxylate
CID 55443767
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
CID 27998412
[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 55444726
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 5-chloro-1-benzofuran-2-carboxylate
CID 31662565
[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55443900
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
CID 27998441
[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 2-phenylbutanoate
CID 55443881
5-chloro-N-(1,3-thiazol-2-yl)-1-benzofuran-2-carboxamide
CID 9138749
1-(2,5-dichlorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 60977248
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
CID 27998324
N-[(Z)-1-(2,5-dichlorophenyl)ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9029099

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate?
The IUPAC name of [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate (CID 9477631) is [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate is Cc1csc(CC(=O)NNC(=O)COC(=O)c2cc3cc(Cl)ccc3o2)n1.
What is the InChIKey of [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate?
The InChIKey is ZOQHPSMILOIQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O5S/c1-9-8-27-16(19-9)6-14(22)20-21-15(23)7-25-17(24)13-5-10-4-11(18)2-3-12(10)26-13/h2-5,8H,6-7H2,1H3,(H,20,22)(H,21,23).
What are the key properties of [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate?
[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate has a molecular weight of 407.84 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 9477631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).