(E)-3-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]prop-2-enal

C22H18FN3OS — CID 14851337

IUPAC(E)-3-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]prop-2-enal
SMILESCC(C)c1nn(-c2nc3ccccc3s2)c(-c2ccc(F)cc2)c1/C=C/C=O
InChIInChI=1S/C22H18FN3OS/c1-14(2)20-17(6-5-13-27)21(15-9-11-16(23)12-10-15)26(25-20)22-24-18-7-3-4-8-19(18)28-22/h3-14H,1-2H3/b6-5+
InChIKeyHXKMRDKPONXXQR-AATRIKPKSA-N
MW391.47 g/mol
LogP5.62
Rot. Bonds5

About (E)-3-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]prop-2-enal

(E)-3-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]prop-2-enal (PubChem CID 14851337) has the molecular formula C22H18FN3OS and a molecular weight of 391.47 g/mol. Its IUPAC name is (E)-3-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]prop-2-enal
PubChem CID14851337
Molecular FormulaC22H18FN3OS
Molecular Weight391.47 g/mol
Exact Mass391.12
IUPAC Name(E)-3-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]prop-2-enal
SMILESCC(C)c1nn(-c2nc3ccccc3s2)c(-c2ccc(F)cc2)c1/C=C/C=O
InChIInChI=1S/C22H18FN3OS/c1-14(2)20-17(6-5-13-27)21(15-9-11-16(23)12-10-15)26(25-20)22-24-18-7-3-4-8-19(18)28-22/h3-14H,1-2H3/b6-5+
InChIKeyHXKMRDKPONXXQR-AATRIKPKSA-N
XLogP5.62
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]prop-2-enal?
The IUPAC name of (E)-3-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]prop-2-enal (CID 14851337) is (E)-3-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]prop-2-enal?
The canonical SMILES for (E)-3-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]prop-2-enal is CC(C)c1nn(-c2nc3ccccc3s2)c(-c2ccc(F)cc2)c1/C=C/C=O.
What is the InChIKey of (E)-3-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]prop-2-enal?
The InChIKey is HXKMRDKPONXXQR-AATRIKPKSA-N. The full InChI is InChI=1S/C22H18FN3OS/c1-14(2)20-17(6-5-13-27)21(15-9-11-16(23)12-10-15)26(25-20)22-24-18-7-3-4-8-19(18)28-22/h3-14H,1-2H3/b6-5+.
What are the key properties of (E)-3-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]prop-2-enal?
(E)-3-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]prop-2-enal has a molecular weight of 391.47 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-3-propan-2-ylpyrazol-4-yl]prop-2-enal is sourced from PubChem (CID 14851337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).