N-(1,2-benzothiazol-5-yl)-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide

C14H12FN3O2S — CID 172889039

IUPACN-(1,2-benzothiazol-5-yl)-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(F)(C(=O)Nc2ccc3sncc3c2)C1
InChIInChI=1S/C14H12FN3O2S/c1-2-12(19)18-7-14(15,8-18)13(20)17-10-3-4-11-9(5-10)6-16-21-11/h2-6H,1,7-8H2,(H,17,20)
InChIKeyBQLAPJNTQSQAME-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.97
Rot. Bonds3

About N-(1,2-benzothiazol-5-yl)-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide

N-(1,2-benzothiazol-5-yl)-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide (PubChem CID 172889039) has the molecular formula C14H12FN3O2S and a molecular weight of 305.33 g/mol. Its IUPAC name is N-(1,2-benzothiazol-5-yl)-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,2-benzothiazol-5-yl)-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide
PubChem CID172889039
Molecular FormulaC14H12FN3O2S
Molecular Weight305.33 g/mol
Exact Mass305.06
IUPAC NameN-(1,2-benzothiazol-5-yl)-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide
SMILESC=CC(=O)N1CC(F)(C(=O)Nc2ccc3sncc3c2)C1
InChIInChI=1S/C14H12FN3O2S/c1-2-12(19)18-7-14(15,8-18)13(20)17-10-3-4-11-9(5-10)6-16-21-11/h2-6H,1,7-8H2,(H,17,20)
InChIKeyBQLAPJNTQSQAME-UHFFFAOYSA-N
XLogP1.97
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(1,2-benzothiazol-5-yl)-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide?
The IUPAC name of N-(1,2-benzothiazol-5-yl)-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide (CID 172889039) is N-(1,2-benzothiazol-5-yl)-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide.
What is the SMILES notation for N-(1,2-benzothiazol-5-yl)-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide?
The canonical SMILES for N-(1,2-benzothiazol-5-yl)-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide is C=CC(=O)N1CC(F)(C(=O)Nc2ccc3sncc3c2)C1.
What is the InChIKey of N-(1,2-benzothiazol-5-yl)-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide?
The InChIKey is BQLAPJNTQSQAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2S/c1-2-12(19)18-7-14(15,8-18)13(20)17-10-3-4-11-9(5-10)6-16-21-11/h2-6H,1,7-8H2,(H,17,20).
What are the key properties of N-(1,2-benzothiazol-5-yl)-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide?
N-(1,2-benzothiazol-5-yl)-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide has a molecular weight of 305.33 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-benzothiazol-5-yl)-3-fluoro-1-prop-2-enoylazetidine-3-carboxamide is sourced from PubChem (CID 172889039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).