3-(1,3-benzothiazol-2-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide

C22H18FN3O3S2 — CID 24670534

IUPAC3-(1,3-benzothiazol-2-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
SMILESO=C(CCc1nc2ccccc2s1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O
InChIInChI=1S/C22H18FN3O3S2/c23-15-6-2-1-5-14(15)13-18-21(28)26(22(29)31-18)12-11-24-19(27)9-10-20-25-16-7-3-4-8-17(16)30-20/h1-8,13H,9-12H2,(H,24,27)/b18-13-
InChIKeyJNFZQMJJZAIEOW-AQTBWJFISA-N
MW455.54 g/mol
LogP4.22
Rot. Bonds7

About 3-(1,3-benzothiazol-2-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide

3-(1,3-benzothiazol-2-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide (PubChem CID 24670534) has the molecular formula C22H18FN3O3S2 and a molecular weight of 455.54 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
PubChem CID24670534
Molecular FormulaC22H18FN3O3S2
Molecular Weight455.54 g/mol
Exact Mass455.08
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide
SMILESO=C(CCc1nc2ccccc2s1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O
InChIInChI=1S/C22H18FN3O3S2/c23-15-6-2-1-5-14(15)13-18-21(28)26(22(29)31-18)12-11-24-19(27)9-10-20-25-16-7-3-4-8-17(16)30-20/h1-8,13H,9-12H2,(H,24,27)/b18-13-
InChIKeyJNFZQMJJZAIEOW-AQTBWJFISA-N
XLogP4.22
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-phenoxybutanamide
CID 4796729
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]benzamide
CID 18777107
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3,3-dimethylbutanamide
CID 8912881
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 24555118
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
CID 35091035
N-[2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-phenylpentanamide
CID 72686550
(E)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-quinoxalin-2-ylprop-2-enamide
CID 2121437
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-4-iodobenzamide
CID 29176375
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]butanamide
CID 5193124
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbenzamide
CID 8912869
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 24564282
N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-(3-phenylpropylsulfonyl)acetamide
CID 38958841

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide (CID 24670534) is 3-(1,3-benzothiazol-2-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide is O=C(CCc1nc2ccccc2s1)NCCN1C(=O)S/C(=C\c2ccccc2F)C1=O.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?
The InChIKey is JNFZQMJJZAIEOW-AQTBWJFISA-N. The full InChI is InChI=1S/C22H18FN3O3S2/c23-15-6-2-1-5-14(15)13-18-21(28)26(22(29)31-18)12-11-24-19(27)9-10-20-25-16-7-3-4-8-17(16)30-20/h1-8,13H,9-12H2,(H,24,27)/b18-13-.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide?
3-(1,3-benzothiazol-2-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide has a molecular weight of 455.54 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-[2-[(5Z)-5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]propanamide is sourced from PubChem (CID 24670534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).