cis-(1S,2S)-N-[6-(3-ethenyl-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide

C21H16F2N4OS — CID 163221010

IUPACcis-(1S,2S)-N-[6-(3-ethenyl-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESC=Cc1n[nH]c2cc(F)c(C)c(-c3ccc4nc(NC(=O)[C@@H]5C[C@@H]5F)sc4c3)c12
InChIInChI=1S/C21H16F2N4OS/c1-3-14-19-16(27-26-14)8-12(22)9(2)18(19)10-4-5-15-17(6-10)29-21(24-15)25-20(28)11-7-13(11)23/h3-6,8,11,13H,1,7H2,2H3,(H,26,27)(H,24,25,28)/t11-,13+/m1/s1
InChIKeyKNDDTTXATBOIOU-YPMHNXCESA-N
MW410.45 g/mol
LogP5.23
Rot. Bonds4

About cis-(1S,2S)-N-[6-(3-ethenyl-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[6-(3-ethenyl-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 163221010) has the molecular formula C21H16F2N4OS and a molecular weight of 410.45 g/mol. Its IUPAC name is cis-(1S,2S)-N-[6-(3-ethenyl-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[6-(3-ethenyl-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID163221010
Molecular FormulaC21H16F2N4OS
Molecular Weight410.45 g/mol
Exact Mass410.10
IUPAC Namecis-(1S,2S)-N-[6-(3-ethenyl-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESC=Cc1n[nH]c2cc(F)c(C)c(-c3ccc4nc(NC(=O)[C@@H]5C[C@@H]5F)sc4c3)c12
InChIInChI=1S/C21H16F2N4OS/c1-3-14-19-16(27-26-14)8-12(22)9(2)18(19)10-4-5-15-17(6-10)29-21(24-15)25-20(28)11-7-13(11)23/h3-6,8,11,13H,1,7H2,2H3,(H,26,27)(H,24,25,28)/t11-,13+/m1/s1
InChIKeyKNDDTTXATBOIOU-YPMHNXCESA-N
XLogP5.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1S,2S)-N-[6-(3-ethenyl-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[6-(3-ethenyl-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[6-(3-ethenyl-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 163221010) is cis-(1S,2S)-N-[6-(3-ethenyl-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[6-(3-ethenyl-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[6-(3-ethenyl-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide is C=Cc1n[nH]c2cc(F)c(C)c(-c3ccc4nc(NC(=O)[C@@H]5C[C@@H]5F)sc4c3)c12.
What is the InChIKey of cis-(1S,2S)-N-[6-(3-ethenyl-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is KNDDTTXATBOIOU-YPMHNXCESA-N. The full InChI is InChI=1S/C21H16F2N4OS/c1-3-14-19-16(27-26-14)8-12(22)9(2)18(19)10-4-5-15-17(6-10)29-21(24-15)25-20(28)11-7-13(11)23/h3-6,8,11,13H,1,7H2,2H3,(H,26,27)(H,24,25,28)/t11-,13+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[6-(3-ethenyl-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[6-(3-ethenyl-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 5.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[6-(3-ethenyl-6-fluoro-5-methyl-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 163221010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).