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

C21H14ClF2N5O2S — CID 164718364

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

cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-(prop-2-enoylamino)-1H-indazol-4-yl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 164718364) has the molecular formula C21H14ClF2N5O2S and a molecular weight of 473.89 g/mol. Its IUPAC name is cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-(prop-2-enoylamino)-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-(prop-2-enoylamino)-1H-indazol-4-yl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
• PubChem CID: 164718364
• Molecular Formula: C21H14ClF2N5O2S
• Molecular Weight: 473.89 g/mol
• Exact Mass: 473.05
• IUPAC Name: cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-(prop-2-enoylamino)-1H-indazol-4-yl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide
• SMILES: C=CC(=O)Nc1c(F)c(Cl)c(-c2ccc3nc(NC(=O)[C@@H]4C[C@@H]4F)sc3c2)c2cn[nH]c12
• InChI: InChI=1S/C21H14ClF2N5O2S/c1-2-14(30)27-19-17(24)16(22)15(10-7-25-29-18(10)19)8-3-4-12-13(5-8)32-21(26-12)28-20(31)9-6-11(9)23/h2-5,7,9,11H,1,6H2,(H,25,29)(H,27,30)(H,26,28,31)/t9-,11+/m1/s1
• InChIKey: ADVYJNSHJLWCOP-KOLCDFICSA-N
• XLogP: 5.05
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.89
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-(prop-2-enoylamino)-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-(prop-2-enoylamino)-1H-indazol-4-yl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide (CID 164718364) is cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-(prop-2-enoylamino)-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-(prop-2-enoylamino)-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-(prop-2-enoylamino)-1H-indazol-4-yl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide is C=CC(=O)Nc1c(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-(prop-2-enoylamino)-1H-indazol-4-yl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide?

The InChIKey is ADVYJNSHJLWCOP-KOLCDFICSA-N. The full InChI is InChI=1S/C21H14ClF2N5O2S/c1-2-14(30)27-19-17(24)16(22)15(10-7-25-29-18(10)19)8-3-4-12-13(5-8)32-21(26-12)28-20(31)9-6-11(9)23/h2-5,7,9,11H,1,6H2,(H,25,29)(H,27,30)(H,26,28,31)/t9-,11+/m1/s1.

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

cis-(1S,2S)-N-[6-[5-chloro-6-fluoro-7-(prop-2-enoylamino)-1H-indazol-4-yl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 473.89 g/mol, XLogP of 5.05, 5 rotatable bonds, 3 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-(prop-2-enoylamino)-1H-indazol-4-yl]-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 164718364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).