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

C17H14FN3O2S — CID 138504738

IUPACcis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCOc1ccncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C17H14FN3O2S/c1-23-14-4-5-19-8-11(14)9-2-3-13-15(6-9)24-17(20-13)21-16(22)10-7-12(10)18/h2-6,8,10,12H,7H2,1H3,(H,20,21,22)/t10-,12+/m1/s1
InChIKeyRYDXEOCUWPNWBT-PWSUYJOCSA-N
MW343.38 g/mol
LogP3.66
Rot. Bonds4

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

cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 138504738) has the molecular formula C17H14FN3O2S and a molecular weight of 343.38 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID138504738
Molecular FormulaC17H14FN3O2S
Molecular Weight343.38 g/mol
Exact Mass343.08
IUPAC Namecis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCOc1ccncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C17H14FN3O2S/c1-23-14-4-5-19-8-11(14)9-2-3-13-15(6-9)24-17(20-13)21-16(22)10-7-12(10)18/h2-6,8,10,12H,7H2,1H3,(H,20,21,22)/t10-,12+/m1/s1
InChIKeyRYDXEOCUWPNWBT-PWSUYJOCSA-N
XLogP3.66
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (CID 138504738) is cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is COc1ccncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is RYDXEOCUWPNWBT-PWSUYJOCSA-N. The full InChI is InChI=1S/C17H14FN3O2S/c1-23-14-4-5-19-8-11(14)9-2-3-13-15(6-9)24-17(20-13)21-16(22)10-7-12(10)18/h2-6,8,10,12H,7H2,1H3,(H,20,21,22)/t10-,12+/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 343.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluoro-N-[6-(4-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 138504738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).