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

C19H18FN3O2S — CID 138504812

IUPACcis-(1S,2S)-2-fluoro-N-[6-[6-(1-hydroxyethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCc1cc(C(C)O)ncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C19H18FN3O2S/c1-9-5-16(10(2)24)21-8-13(9)11-3-4-15-17(6-11)26-19(22-15)23-18(25)12-7-14(12)20/h3-6,8,10,12,14,24H,7H2,1-2H3,(H,22,23,25)/t10?,12-,14+/m1/s1
InChIKeyZOKTVLGLWXHTCT-VOHIISRTSA-N
MW371.44 g/mol
LogP4.02
Rot. Bonds4

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

cis-(1S,2S)-2-fluoro-N-[6-[6-(1-hydroxyethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (PubChem CID 138504812) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[6-[6-(1-hydroxyethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[6-[6-(1-hydroxyethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
PubChem CID138504812
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Namecis-(1S,2S)-2-fluoro-N-[6-[6-(1-hydroxyethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
SMILESCc1cc(C(C)O)ncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1
InChIInChI=1S/C19H18FN3O2S/c1-9-5-16(10(2)24)21-8-13(9)11-3-4-15-17(6-11)26-19(22-15)23-18(25)12-7-14(12)20/h3-6,8,10,12,14,24H,7H2,1-2H3,(H,22,23,25)/t10?,12-,14+/m1/s1
InChIKeyZOKTVLGLWXHTCT-VOHIISRTSA-N
XLogP4.02
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.02
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-(1-hydroxyethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-[6-(1-hydroxyethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide (CID 138504812) is cis-(1S,2S)-2-fluoro-N-[6-[6-(1-hydroxyethyl)-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-(1-hydroxyethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[6-[6-(1-hydroxyethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is Cc1cc(C(C)O)ncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[6-[6-(1-hydroxyethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
The InChIKey is ZOKTVLGLWXHTCT-VOHIISRTSA-N. The full InChI is InChI=1S/C19H18FN3O2S/c1-9-5-16(10(2)24)21-8-13(9)11-3-4-15-17(6-11)26-19(22-15)23-18(25)12-7-14(12)20/h3-6,8,10,12,14,24H,7H2,1-2H3,(H,22,23,25)/t10?,12-,14+/m1/s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[6-[6-(1-hydroxyethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide?
cis-(1S,2S)-2-fluoro-N-[6-[6-(1-hydroxyethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide has a molecular weight of 371.44 g/mol, XLogP of 4.02, 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-(1-hydroxyethyl)-4-methyl-3-pyridinyl]-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 138504812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).