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

C18H16FN3O2S — CID 138504756

IUPACcis-(1S,2S)-2-fluoro-N-[6-[6-(hydroxymethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCc1cc(CO)ncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C18H16FN3O2S/c1-9-4-11(8-23)20-7-13(9)10-2-3-15-16(5-10)25-18(21-15)22-17(24)12-6-14(12)19/h2-5,7,12,14,23H,6,8H2,1H3,(H,21,22,24)/t12-,14+/m1/s1
InChIKeyFTGBHLOBBPSHGS-OCCSQVGLSA-N
MW357.41 g/mol
LogP3.46
Rot. Bonds4

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

cis-(1S,2S)-2-fluoro-N-[6-[6-(hydroxymethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 138504756) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[6-[6-(hydroxymethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[6-[6-(hydroxymethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID138504756
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC Namecis-(1S,2S)-2-fluoro-N-[6-[6-(hydroxymethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCc1cc(CO)ncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C18H16FN3O2S/c1-9-4-11(8-23)20-7-13(9)10-2-3-15-16(5-10)25-18(21-15)22-17(24)12-6-14(12)19/h2-5,7,12,14,23H,6,8H2,1H3,(H,21,22,24)/t12-,14+/m1/s1
InChIKeyFTGBHLOBBPSHGS-OCCSQVGLSA-N
XLogP3.46
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-[6-(hydroxymethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-[6-(hydroxymethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (CID 138504756) is cis-(1S,2S)-2-fluoro-N-[6-[6-(hydroxymethyl)-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-(hydroxymethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[6-[6-(hydroxymethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is Cc1cc(CO)ncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[6-[6-(hydroxymethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is FTGBHLOBBPSHGS-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-9-4-11(8-23)20-7-13(9)10-2-3-15-16(5-10)25-18(21-15)22-17(24)12-6-14(12)19/h2-5,7,12,14,23H,6,8H2,1H3,(H,21,22,24)/t12-,14+/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[6-[6-(hydroxymethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-[6-[6-(hydroxymethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluoro-N-[6-[6-(hydroxymethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 138504756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).