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

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

cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-(2-methoxyethylsulfanyl)-1H-indazol-4-yl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 164718042) has the molecular formula C21H17ClF2N4O2S2 and a molecular weight of 494.98 g/mol. Its IUPAC name is cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-(2-methoxyethylsulfanyl)-1H-indazol-4-yl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Name	cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-(2-methoxyethylsulfanyl)-1H-indazol-4-yl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID	164718042
Molecular Formula	C21H17ClF2N4O2S2
Molecular Weight	494.98 g/mol
Exact Mass	494.04
IUPAC Name	cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-(2-methoxyethylsulfanyl)-1H-indazol-4-yl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
SMILES	COCCSc1c(F)c(Cl)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)c2cn[nH]c12
InChI	InChI=1S/C21H17ClF2N4O2S2/c1-30-4-5-31-19-17(24)16(22)15(11-8-25-28-18(11)19)9-2-3-13-14(6-9)32-21(26-13)27-20(29)10-7-12(10)23/h2-3,6,8,10,12H,4-5,7H2,1H3,(H,25,28)(H,26,27,29)/t10-,12+/m1/s1
InChIKey	RAVRDHZGGJUKGF-PWSUYJOCSA-N
XLogP	5.67
TPSA	79.90 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.98
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-(2-methoxyethylsulfanyl)-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-(2-methoxyethylsulfanyl)-1H-indazol-4-yl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 164718042) is cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-(2-methoxyethylsulfanyl)-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-(2-methoxyethylsulfanyl)-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-(2-methoxyethylsulfanyl)-1H-indazol-4-yl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide is COCCSc1c(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-(2-methoxyethylsulfanyl)-1H-indazol-4-yl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?

The InChIKey is RAVRDHZGGJUKGF-PWSUYJOCSA-N. The full InChI is InChI=1S/C21H17ClF2N4O2S2/c1-30-4-5-31-19-17(24)16(22)15(11-8-25-28-18(11)19)9-2-3-13-14(6-9)32-21(26-13)27-20(29)10-7-12(10)23/h2-3,6,8,10,12H,4-5,7H2,1H3,(H,25,28)(H,26,27,29)/t10-,12+/m1/s1.

What are the key properties of cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-(2-methoxyethylsulfanyl)-1H-indazol-4-yl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?

cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-(2-methoxyethylsulfanyl)-1H-indazol-4-yl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 494.98 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-(2-methoxyethylsulfanyl)-1H-indazol-4-yl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 164718042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).