cis-(1S,2S)-N-[6-(5-chloro-6-fluoro-7-methoxy-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide

C19H13ClF2N4O2S — CID 163220932

IUPACcis-(1S,2S)-N-[6-(5-chloro-6-fluoro-7-methoxy-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1c(F)c(Cl)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)c2cn[nH]c12
InChIInChI=1S/C19H13ClF2N4O2S/c1-28-17-15(22)14(20)13(9-6-23-26-16(9)17)7-2-3-11-12(4-7)29-19(24-11)25-18(27)8-5-10(8)21/h2-4,6,8,10H,5H2,1H3,(H,23,26)(H,24,25,27)/t8-,10+/m1/s1
InChIKeyFEQIESBIJYWUJJ-SCZZXKLOSA-N
MW434.86 g/mol
LogP4.94
Rot. Bonds4

About cis-(1S,2S)-N-[6-(5-chloro-6-fluoro-7-methoxy-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[6-(5-chloro-6-fluoro-7-methoxy-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 163220932) has the molecular formula C19H13ClF2N4O2S and a molecular weight of 434.86 g/mol. Its IUPAC name is cis-(1S,2S)-N-[6-(5-chloro-6-fluoro-7-methoxy-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[6-(5-chloro-6-fluoro-7-methoxy-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID163220932
Molecular FormulaC19H13ClF2N4O2S
Molecular Weight434.86 g/mol
Exact Mass434.04
IUPAC Namecis-(1S,2S)-N-[6-(5-chloro-6-fluoro-7-methoxy-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCOc1c(F)c(Cl)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)c2cn[nH]c12
InChIInChI=1S/C19H13ClF2N4O2S/c1-28-17-15(22)14(20)13(9-6-23-26-16(9)17)7-2-3-11-12(4-7)29-19(24-11)25-18(27)8-5-10(8)21/h2-4,6,8,10H,5H2,1H3,(H,23,26)(H,24,25,27)/t8-,10+/m1/s1
InChIKeyFEQIESBIJYWUJJ-SCZZXKLOSA-N
XLogP4.94
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[6-(5-chloro-6-fluoro-7-methoxy-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[6-(5-chloro-6-fluoro-7-methoxy-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 163220932) is cis-(1S,2S)-N-[6-(5-chloro-6-fluoro-7-methoxy-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[6-(5-chloro-6-fluoro-7-methoxy-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[6-(5-chloro-6-fluoro-7-methoxy-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide is COc1c(F)c(Cl)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)c2cn[nH]c12.
What is the InChIKey of cis-(1S,2S)-N-[6-(5-chloro-6-fluoro-7-methoxy-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is FEQIESBIJYWUJJ-SCZZXKLOSA-N. The full InChI is InChI=1S/C19H13ClF2N4O2S/c1-28-17-15(22)14(20)13(9-6-23-26-16(9)17)7-2-3-11-12(4-7)29-19(24-11)25-18(27)8-5-10(8)21/h2-4,6,8,10H,5H2,1H3,(H,23,26)(H,24,25,27)/t8-,10+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[6-(5-chloro-6-fluoro-7-methoxy-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[6-(5-chloro-6-fluoro-7-methoxy-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 434.86 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[6-(5-chloro-6-fluoro-7-methoxy-1H-indazol-4-yl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 163220932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).