cis-(1S,2S)-2-fluoro-N-[6-(3-hydroxy-2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

C20H16F4N2O4S — CID 162320870

IUPACcis-(1S,2S)-2-fluoro-N-[6-(3-hydroxy-2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1c(O)cccc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15FN2O2S.C2HF3O2/c1-9-11(3-2-4-15(9)22)10-5-6-14-16(7-10)24-18(20-14)21-17(23)12-8-13(12)19;3-2(4,5)1(6)7/h2-7,12-13,22H,8H2,1H3,(H,20,21,23);(H,6,7)/t12-,13+;/m1./s1
InChIKeyLBJTVJLCQSJCAE-KZCZEQIWSA-N
MW456.42 g/mol
LogP4.91
Rot. Bonds3

About cis-(1S,2S)-2-fluoro-N-[6-(3-hydroxy-2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid

cis-(1S,2S)-2-fluoro-N-[6-(3-hydroxy-2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 162320870) has the molecular formula C20H16F4N2O4S and a molecular weight of 456.42 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluoro-N-[6-(3-hydroxy-2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluoro-N-[6-(3-hydroxy-2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID162320870
Molecular FormulaC20H16F4N2O4S
Molecular Weight456.42 g/mol
Exact Mass456.08
IUPAC Namecis-(1S,2S)-2-fluoro-N-[6-(3-hydroxy-2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1c(O)cccc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H15FN2O2S.C2HF3O2/c1-9-11(3-2-4-15(9)22)10-5-6-14-16(7-10)24-18(20-14)21-17(23)12-8-13(12)19;3-2(4,5)1(6)7/h2-7,12-13,22H,8H2,1H3,(H,20,21,23);(H,6,7)/t12-,13+;/m1./s1
InChIKeyLBJTVJLCQSJCAE-KZCZEQIWSA-N
XLogP4.91
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-(3-hydroxy-2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of cis-(1S,2S)-2-fluoro-N-[6-(3-hydroxy-2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 162320870) is cis-(1S,2S)-2-fluoro-N-[6-(3-hydroxy-2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for cis-(1S,2S)-2-fluoro-N-[6-(3-hydroxy-2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for cis-(1S,2S)-2-fluoro-N-[6-(3-hydroxy-2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is Cc1c(O)cccc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of cis-(1S,2S)-2-fluoro-N-[6-(3-hydroxy-2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LBJTVJLCQSJCAE-KZCZEQIWSA-N. The full InChI is InChI=1S/C18H15FN2O2S.C2HF3O2/c1-9-11(3-2-4-15(9)22)10-5-6-14-16(7-10)24-18(20-14)21-17(23)12-8-13(12)19;3-2(4,5)1(6)7/h2-7,12-13,22H,8H2,1H3,(H,20,21,23);(H,6,7)/t12-,13+;/m1./s1.
What are the key properties of cis-(1S,2S)-2-fluoro-N-[6-(3-hydroxy-2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid?
cis-(1S,2S)-2-fluoro-N-[6-(3-hydroxy-2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 456.42 g/mol, XLogP of 4.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluoro-N-[6-(3-hydroxy-2-methylphenyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162320870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).