N-[(E)-3-amino-1-hydroxy-3-oxoprop-1-en-2-yl]-2-methyl-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxamide

C17H15N3O5S — CID 163380153

IUPACN-[(E)-3-amino-1-hydroxy-3-oxoprop-1-en-2-yl]-2-methyl-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3nccs3)cc2c1C(=O)N/C(=C/O)C(N)=O
InChIInChI=1S/C17H15N3O5S/c1-9-15(17(23)20-12(7-21)16(18)22)11-6-10(2-3-13(11)25-9)24-8-14-19-4-5-26-14/h2-7,21H,8H2,1H3,(H2,18,22)(H,20,23)/b12-7+
InChIKeySVLSPPKIEPWXTC-KPKJPENVSA-N
MW373.39 g/mol
LogP2.39
Rot. Bonds6

About N-[(E)-3-amino-1-hydroxy-3-oxoprop-1-en-2-yl]-2-methyl-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxamide

N-[(E)-3-amino-1-hydroxy-3-oxoprop-1-en-2-yl]-2-methyl-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxamide (PubChem CID 163380153) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is N-[(E)-3-amino-1-hydroxy-3-oxoprop-1-en-2-yl]-2-methyl-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-amino-1-hydroxy-3-oxoprop-1-en-2-yl]-2-methyl-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxamide
PubChem CID163380153
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC NameN-[(E)-3-amino-1-hydroxy-3-oxoprop-1-en-2-yl]-2-methyl-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3nccs3)cc2c1C(=O)N/C(=C/O)C(N)=O
InChIInChI=1S/C17H15N3O5S/c1-9-15(17(23)20-12(7-21)16(18)22)11-6-10(2-3-13(11)25-9)24-8-14-19-4-5-26-14/h2-7,21H,8H2,1H3,(H2,18,22)(H,20,23)/b12-7+
InChIKeySVLSPPKIEPWXTC-KPKJPENVSA-N
XLogP2.39
TPSA127.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 175480431
N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-2-methyl-5-[(5-methyl-1,3-thiazol-2-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380698
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380697
2-methyl-5-[(4-methyl-1,3-thiazol-2-yl)methoxy]-N-(2-oxopyrrolidin-3-yl)-1-benzofuran-3-carboxamide
CID 163380265
N-(2-amino-1-cyano-2-oxoethyl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380216
N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-methyl-5-[(6-methyl-3-pyridinyl)methoxy]-1-benzofuran-3-carboxamide
CID 163380303
2-methyl-5-phenylmethoxy-N-pyridazin-3-yl-1-benzofuran-3-carboxamide
CID 163379719
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380130
N-(4-carbamoyloxan-4-yl)-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380093
N-[3-(aminomethyl)oxetan-3-yl]-2-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 163380055
ethyl 2-methyl-5-[(2-methylpyrazol-3-yl)methoxy]-1-benzofuran-3-carboxylate
CID 163380072
N-(1-amino-3-hydroxy-1-oxopropan-2-yl)-2-methyl-5-[(2-methyl-1,3-oxazol-5-yl)methoxy]-1-benzofuran-3-carboxamide
CID 175480641

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-amino-1-hydroxy-3-oxoprop-1-en-2-yl]-2-methyl-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxamide?
The IUPAC name of N-[(E)-3-amino-1-hydroxy-3-oxoprop-1-en-2-yl]-2-methyl-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxamide (CID 163380153) is N-[(E)-3-amino-1-hydroxy-3-oxoprop-1-en-2-yl]-2-methyl-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[(E)-3-amino-1-hydroxy-3-oxoprop-1-en-2-yl]-2-methyl-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[(E)-3-amino-1-hydroxy-3-oxoprop-1-en-2-yl]-2-methyl-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxamide is Cc1oc2ccc(OCc3nccs3)cc2c1C(=O)N/C(=C/O)C(N)=O.
What is the InChIKey of N-[(E)-3-amino-1-hydroxy-3-oxoprop-1-en-2-yl]-2-methyl-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxamide?
The InChIKey is SVLSPPKIEPWXTC-KPKJPENVSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-9-15(17(23)20-12(7-21)16(18)22)11-6-10(2-3-13(11)25-9)24-8-14-19-4-5-26-14/h2-7,21H,8H2,1H3,(H2,18,22)(H,20,23)/b12-7+.
What are the key properties of N-[(E)-3-amino-1-hydroxy-3-oxoprop-1-en-2-yl]-2-methyl-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxamide?
N-[(E)-3-amino-1-hydroxy-3-oxoprop-1-en-2-yl]-2-methyl-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxamide has a molecular weight of 373.39 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-amino-1-hydroxy-3-oxoprop-1-en-2-yl]-2-methyl-5-(1,3-thiazol-2-ylmethoxy)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163380153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).