(E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-thiophen-3-ylbenzimidazol-5-yl]prop-2-enamide

C17H17N3O3S — CID 11210084

IUPAC(E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-thiophen-3-ylbenzimidazol-5-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)nc(-c1ccsc1)n2CCCO)NO
InChIInChI=1S/C17H17N3O3S/c21-8-1-7-20-15-4-2-12(3-5-16(22)19-23)10-14(15)18-17(20)13-6-9-24-11-13/h2-6,9-11,21,23H,1,7-8H2,(H,19,22)/b5-3+
InChIKeyLLGDWRNFGQVXJV-HWKANZROSA-N
MW343.41 g/mol
LogP2.67
Rot. Bonds6

About (E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-thiophen-3-ylbenzimidazol-5-yl]prop-2-enamide

(E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-thiophen-3-ylbenzimidazol-5-yl]prop-2-enamide (PubChem CID 11210084) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-thiophen-3-ylbenzimidazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-thiophen-3-ylbenzimidazol-5-yl]prop-2-enamide
PubChem CID11210084
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name(E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-thiophen-3-ylbenzimidazol-5-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)nc(-c1ccsc1)n2CCCO)NO
InChIInChI=1S/C17H17N3O3S/c21-8-1-7-20-15-4-2-12(3-5-16(22)19-23)10-14(15)18-17(20)13-6-9-24-11-13/h2-6,9-11,21,23H,1,7-8H2,(H,19,22)/b5-3+
InChIKeyLLGDWRNFGQVXJV-HWKANZROSA-N
XLogP2.67
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 (E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-thiophen-3-ylbenzimidazol-5-yl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-thiophen-3-ylbenzimidazol-5-yl]prop-2-enamide (CID 11210084) is (E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-thiophen-3-ylbenzimidazol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-thiophen-3-ylbenzimidazol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-thiophen-3-ylbenzimidazol-5-yl]prop-2-enamide is O=C(/C=C/c1ccc2c(c1)nc(-c1ccsc1)n2CCCO)NO.
What is the InChIKey of (E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-thiophen-3-ylbenzimidazol-5-yl]prop-2-enamide?
The InChIKey is LLGDWRNFGQVXJV-HWKANZROSA-N. The full InChI is InChI=1S/C17H17N3O3S/c21-8-1-7-20-15-4-2-12(3-5-16(22)19-23)10-14(15)18-17(20)13-6-9-24-11-13/h2-6,9-11,21,23H,1,7-8H2,(H,19,22)/b5-3+.
What are the key properties of (E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-thiophen-3-ylbenzimidazol-5-yl]prop-2-enamide?
(E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-thiophen-3-ylbenzimidazol-5-yl]prop-2-enamide has a molecular weight of 343.41 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[1-(3-hydroxypropyl)-2-thiophen-3-ylbenzimidazol-5-yl]prop-2-enamide is sourced from PubChem (CID 11210084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).