[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate

C15H14IN3O5S — CID 55443900

IUPAC[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCc1csc(CC(=O)NNC(=O)COC(=O)/C=C/c2ccc(I)o2)n1
InChIInChI=1S/C15H14IN3O5S/c1-9-8-25-14(17-9)6-12(20)18-19-13(21)7-23-15(22)5-3-10-2-4-11(16)24-10/h2-5,8H,6-7H2,1H3,(H,18,20)(H,19,21)/b5-3+
InChIKeySLJDBTUXZIBCAC-HWKANZROSA-N
MW475.26 g/mol
LogP1.60
Rot. Bonds6

About [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate

[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate (PubChem CID 55443900) has the molecular formula C15H14IN3O5S and a molecular weight of 475.26 g/mol. Its IUPAC name is [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
PubChem CID55443900
Molecular FormulaC15H14IN3O5S
Molecular Weight475.26 g/mol
Exact Mass474.97
IUPAC Name[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
SMILESCc1csc(CC(=O)NNC(=O)COC(=O)/C=C/c2ccc(I)o2)n1
InChIInChI=1S/C15H14IN3O5S/c1-9-8-25-14(17-9)6-12(20)18-19-13(21)7-23-15(22)5-3-10-2-4-11(16)24-10/h2-5,8H,6-7H2,1H3,(H,18,20)(H,19,21)/b5-3+
InChIKeySLJDBTUXZIBCAC-HWKANZROSA-N
XLogP1.60
TPSA110.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.26
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 55445183
[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 55443938
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55397468
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 4598833
[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 5-chloro-1-benzofuran-2-carboxylate
CID 9477631
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(5-iodofuran-2-yl)prop-2-enoate
CID 5196155
[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] 2-phenylbutanoate
CID 55443881
[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] naphthalene-2-carboxylate
CID 55443767
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55397100
[2-(4-iodoanilino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3910812
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55313173
[2-(carbamoylamino)-2-oxoethyl] 3-(5-methylfuran-2-yl)prop-2-enoate
CID 3652907

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The IUPAC name of [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) is [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is Cc1csc(CC(=O)NNC(=O)COC(=O)/C=C/c2ccc(I)o2)n1.
What is the InChIKey of [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
The InChIKey is SLJDBTUXZIBCAC-HWKANZROSA-N. The full InChI is InChI=1S/C15H14IN3O5S/c1-9-8-25-14(17-9)6-12(20)18-19-13(21)7-23-15(22)5-3-10-2-4-11(16)24-10/h2-5,8H,6-7H2,1H3,(H,18,20)(H,19,21)/b5-3+.
What are the key properties of [2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate?
[2-[2-[2-(4-methyl-1,3-thiazol-2-yl)acetyl]hydrazinyl]-2-oxoethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate has a molecular weight of 475.26 g/mol, XLogP of 1.60, 6 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] (E)-3-(5-iodofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 55443900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).