3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate

C18H10FN2O2S- — CID 4712690

IUPAC3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate
SMILESO=C([O-])C=Cc1c(-c2ccc(F)cc2)nc2sc3ccccc3n12
InChIInChI=1S/C18H11FN2O2S/c19-12-7-5-11(6-8-12)17-14(9-10-16(22)23)21-13-3-1-2-4-15(13)24-18(21)20-17/h1-10H,(H,22,23)/p-1
InChIKeyPWDLYGKBHAVKLF-UHFFFAOYSA-M
MW337.36 g/mol
LogP3.12
Rot. Bonds3

About 3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate

3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate (PubChem CID 4712690) has the molecular formula C18H10FN2O2S- and a molecular weight of 337.36 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate
PubChem CID4712690
Molecular FormulaC18H10FN2O2S-
Molecular Weight337.36 g/mol
Exact Mass337.05
IUPAC Name3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate
SMILESO=C([O-])C=Cc1c(-c2ccc(F)cc2)nc2sc3ccccc3n12
InChIInChI=1S/C18H11FN2O2S/c19-12-7-5-11(6-8-12)17-14(9-10-16(22)23)21-13-3-1-2-4-15(13)24-18(21)20-17/h1-10H,(H,22,23)/p-1
InChIKeyPWDLYGKBHAVKLF-UHFFFAOYSA-M
XLogP3.12
TPSA57.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate?
The IUPAC name of 3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate (CID 4712690) is 3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate.
What is the SMILES notation for 3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate?
The canonical SMILES for 3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate is O=C([O-])C=Cc1c(-c2ccc(F)cc2)nc2sc3ccccc3n12.
What is the InChIKey of 3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate?
The InChIKey is PWDLYGKBHAVKLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H11FN2O2S/c19-12-7-5-11(6-8-12)17-14(9-10-16(22)23)21-13-3-1-2-4-15(13)24-18(21)20-17/h1-10H,(H,22,23)/p-1.
What are the key properties of 3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate?
3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate has a molecular weight of 337.36 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]prop-2-enoate is sourced from PubChem (CID 4712690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).