cis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

C17H13F2N3OS — CID 138504668

IUPACcis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCc1cc(F)ncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C17H13F2N3OS/c1-8-4-15(19)20-7-11(8)9-2-3-13-14(5-9)24-17(21-13)22-16(23)10-6-12(10)18/h2-5,7,10,12H,6H2,1H3,(H,21,22,23)/t10-,12+/m1/s1
InChIKeyMEXWCALYNZPFQM-PWSUYJOCSA-N
MW345.37 g/mol
LogP4.10
Rot. Bonds3

About cis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide

cis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 138504668) has the molecular formula C17H13F2N3OS and a molecular weight of 345.37 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID138504668
Molecular FormulaC17H13F2N3OS
Molecular Weight345.37 g/mol
Exact Mass345.07
IUPAC Namecis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCc1cc(F)ncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C17H13F2N3OS/c1-8-4-15(19)20-7-11(8)9-2-3-13-14(5-9)24-17(21-13)22-16(23)10-6-12(10)18/h2-5,7,10,12H,6H2,1H3,(H,21,22,23)/t10-,12+/m1/s1
InChIKeyMEXWCALYNZPFQM-PWSUYJOCSA-N
XLogP4.10
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (CID 138504668) is cis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is Cc1cc(F)ncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is MEXWCALYNZPFQM-PWSUYJOCSA-N. The full InChI is InChI=1S/C17H13F2N3OS/c1-8-4-15(19)20-7-11(8)9-2-3-13-14(5-9)24-17(21-13)22-16(23)10-6-12(10)18/h2-5,7,10,12H,6H2,1H3,(H,21,22,23)/t10-,12+/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 345.37 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluoro-N-[6-(6-fluoro-4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 138504668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).