1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

C27H21FN2O2S — CID 67111565

IUPAC1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)C=C5)cc4s3)c(F)c2)C1
InChIInChI=1S/C27H21FN2O2S/c28-22-12-17(14-30-15-18(16-30)26(31)32)6-8-21(22)25-29-23-9-7-20(13-24(23)33-25)27(10-11-27)19-4-2-1-3-5-19/h1-13,18H,14-16H2,(H,31,32)
InChIKeyNKOWYWPCKFEDHN-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.47
Rot. Bonds6

About 1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 67111565) has the molecular formula C27H21FN2O2S and a molecular weight of 456.54 g/mol. Its IUPAC name is 1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID67111565
Molecular FormulaC27H21FN2O2S
Molecular Weight456.54 g/mol
Exact Mass456.13
IUPAC Name1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)C=C5)cc4s3)c(F)c2)C1
InChIInChI=1S/C27H21FN2O2S/c28-22-12-17(14-30-15-18(16-30)26(31)32)6-8-21(22)25-29-23-9-7-20(13-24(23)33-25)27(10-11-27)19-4-2-1-3-5-19/h1-13,18H,14-16H2,(H,31,32)
InChIKeyNKOWYWPCKFEDHN-UHFFFAOYSA-N
XLogP5.47
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 67111565) is 1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3nc4ccc(C5(c6ccccc6)C=C5)cc4s3)c(F)c2)C1.
What is the InChIKey of 1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is NKOWYWPCKFEDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O2S/c28-22-12-17(14-30-15-18(16-30)26(31)32)6-8-21(22)25-29-23-9-7-20(13-24(23)33-25)27(10-11-27)19-4-2-1-3-5-19/h1-13,18H,14-16H2,(H,31,32).
What are the key properties of 1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 456.54 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-fluoro-4-[6-(1-phenylcycloprop-2-en-1-yl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67111565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).