ethanimidoyl 1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate

C26H22ClFN4O2S — CID 91056437

IUPACethanimidoyl 1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
SMILES[H]/N=C(\C)OC(=O)C1CCCN1c1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/C26H22ClFN4O2S/c1-15(29)34-26(33)20-6-3-9-32(20)22-8-7-16(13-30-22)10-18-12-21-25(31-14-35-21)23(24(18)28)17-4-2-5-19(27)11-17/h2,4-5,7-8,11-14,20,29H,3,6,9-10H2,1H3/b29-15+
InChIKeyJQBRRQXXIHHHEQ-WKULSOCRSA-N
MW509.01 g/mol
LogP6.25
Rot. Bonds5

About ethanimidoyl 1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate

ethanimidoyl 1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate (PubChem CID 91056437) has the molecular formula C26H22ClFN4O2S and a molecular weight of 509.01 g/mol. Its IUPAC name is ethanimidoyl 1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethanimidoyl 1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
PubChem CID91056437
Molecular FormulaC26H22ClFN4O2S
Molecular Weight509.01 g/mol
Exact Mass508.11
IUPAC Nameethanimidoyl 1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate
SMILES[H]/N=C(\C)OC(=O)C1CCCN1c1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1
InChIInChI=1S/C26H22ClFN4O2S/c1-15(29)34-26(33)20-6-3-9-32(20)22-8-7-16(13-30-22)10-18-12-21-25(31-14-35-21)23(24(18)28)17-4-2-5-19(27)11-17/h2,4-5,7-8,11-14,20,29H,3,6,9-10H2,1H3/b29-15+
InChIKeyJQBRRQXXIHHHEQ-WKULSOCRSA-N
XLogP6.25
TPSA79.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.01
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethanimidoyl 1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate (CID 91056437) is ethanimidoyl 1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethanimidoyl 1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethanimidoyl 1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate is [H]/N=C(\C)OC(=O)C1CCCN1c1ccc(Cc2cc3scnc3c(-c3cccc(Cl)c3)c2F)cn1.
What is the InChIKey of ethanimidoyl 1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate?
The InChIKey is JQBRRQXXIHHHEQ-WKULSOCRSA-N. The full InChI is InChI=1S/C26H22ClFN4O2S/c1-15(29)34-26(33)20-6-3-9-32(20)22-8-7-16(13-30-22)10-18-12-21-25(31-14-35-21)23(24(18)28)17-4-2-5-19(27)11-17/h2,4-5,7-8,11-14,20,29H,3,6,9-10H2,1H3/b29-15+.
What are the key properties of ethanimidoyl 1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate?
ethanimidoyl 1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate has a molecular weight of 509.01 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl 1-[5-[[4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-6-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 91056437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).