7-bromo-6-methyl-1,3-benzothiazole;cis-(1S,2S)-2-fluoro-N-[6-(6-methyl-1,3-benzothiazol-7-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;methane

C41H39BrF2N6O2S4 — CID 158283053

IUPAC7-bromo-6-methyl-1,3-benzothiazole;cis-(1S,2S)-2-fluoro-N-[6-(6-methyl-1,3-benzothiazol-7-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;methane
SMILESC.C.Cc1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cc1ccc2ncsc2c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cc1ccc2ncsc2c1Br
InChIInChI=1S/C19H14FN3OS2.C12H11FN2OS.C8H6BrNS.2CH4/c1-9-2-4-14-17(25-8-21-14)16(9)10-3-5-13-15(6-10)26-19(22-13)23-18(24)11-7-12(11)20;1-6-2-3-9-10(4-6)17-12(14-9)15-11(16)7-5-8(7)13;1-5-2-3-6-8(7(5)9)11-4-10-6;;/h2-6,8,11-12H,7H2,1H3,(H,22,23,24);2-4,7-8H,5H2,1H3,(H,14,15,16);2-4H,1H3;2*1H4/t11-,12+;7-,8+;;;/m11.../s1
InChIKeyGKKZVRGFVCXKDG-HPJRVEIUSA-N
MW893.97 g/mol
LogP12.72
Rot. Bonds5

About 7-bromo-6-methyl-1,3-benzothiazole;cis-(1S,2S)-2-fluoro-N-[6-(6-methyl-1,3-benzothiazol-7-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;methane

7-bromo-6-methyl-1,3-benzothiazole;cis-(1S,2S)-2-fluoro-N-[6-(6-methyl-1,3-benzothiazol-7-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;methane (PubChem CID 158283053) has the molecular formula C41H39BrF2N6O2S4 and a molecular weight of 893.97 g/mol. Its IUPAC name is 7-bromo-6-methyl-1,3-benzothiazole;cis-(1S,2S)-2-fluoro-N-[6-(6-methyl-1,3-benzothiazol-7-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;methane.

Molecular Properties

Compound Name7-bromo-6-methyl-1,3-benzothiazole;cis-(1S,2S)-2-fluoro-N-[6-(6-methyl-1,3-benzothiazol-7-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;methane
PubChem CID158283053
Molecular FormulaC41H39BrF2N6O2S4
Molecular Weight893.97 g/mol
Exact Mass892.12
IUPAC Name7-bromo-6-methyl-1,3-benzothiazole;cis-(1S,2S)-2-fluoro-N-[6-(6-methyl-1,3-benzothiazol-7-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;methane
SMILESC.C.Cc1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cc1ccc2ncsc2c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cc1ccc2ncsc2c1Br
InChIInChI=1S/C19H14FN3OS2.C12H11FN2OS.C8H6BrNS.2CH4/c1-9-2-4-14-17(25-8-21-14)16(9)10-3-5-13-15(6-10)26-19(22-13)23-18(24)11-7-12(11)20;1-6-2-3-9-10(4-6)17-12(14-9)15-11(16)7-5-8(7)13;1-5-2-3-6-8(7(5)9)11-4-10-6;;/h2-6,8,11-12H,7H2,1H3,(H,22,23,24);2-4,7-8H,5H2,1H3,(H,14,15,16);2-4H,1H3;2*1H4/t11-,12+;7-,8+;;;/m11.../s1
InChIKeyGKKZVRGFVCXKDG-HPJRVEIUSA-N
XLogP12.72
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.97
LogP ≤ 512.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-bromo-6-methyl-1,3-benzothiazole;cis-(1S,2S)-2-fluoro-N-[6-(6-methyl-1,3-benzothiazol-7-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-methyl-1,3-benzothiazole;cis-(1S,2S)-2-fluoro-N-[6-(6-methyl-1,3-benzothiazol-7-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;methane?
The IUPAC name of 7-bromo-6-methyl-1,3-benzothiazole;cis-(1S,2S)-2-fluoro-N-[6-(6-methyl-1,3-benzothiazol-7-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;methane (CID 158283053) is 7-bromo-6-methyl-1,3-benzothiazole;cis-(1S,2S)-2-fluoro-N-[6-(6-methyl-1,3-benzothiazol-7-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;methane.
What is the SMILES notation for 7-bromo-6-methyl-1,3-benzothiazole;cis-(1S,2S)-2-fluoro-N-[6-(6-methyl-1,3-benzothiazol-7-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;methane?
The canonical SMILES for 7-bromo-6-methyl-1,3-benzothiazole;cis-(1S,2S)-2-fluoro-N-[6-(6-methyl-1,3-benzothiazol-7-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;methane is C.C.Cc1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cc1ccc2ncsc2c1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.Cc1ccc2ncsc2c1Br.
What is the InChIKey of 7-bromo-6-methyl-1,3-benzothiazole;cis-(1S,2S)-2-fluoro-N-[6-(6-methyl-1,3-benzothiazol-7-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;methane?
The InChIKey is GKKZVRGFVCXKDG-HPJRVEIUSA-N. The full InChI is InChI=1S/C19H14FN3OS2.C12H11FN2OS.C8H6BrNS.2CH4/c1-9-2-4-14-17(25-8-21-14)16(9)10-3-5-13-15(6-10)26-19(22-13)23-18(24)11-7-12(11)20;1-6-2-3-9-10(4-6)17-12(14-9)15-11(16)7-5-8(7)13;1-5-2-3-6-8(7(5)9)11-4-10-6;;/h2-6,8,11-12H,7H2,1H3,(H,22,23,24);2-4,7-8H,5H2,1H3,(H,14,15,16);2-4H,1H3;2*1H4/t11-,12+;7-,8+;;;/m11.../s1.
What are the key properties of 7-bromo-6-methyl-1,3-benzothiazole;cis-(1S,2S)-2-fluoro-N-[6-(6-methyl-1,3-benzothiazol-7-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;methane?
7-bromo-6-methyl-1,3-benzothiazole;cis-(1S,2S)-2-fluoro-N-[6-(6-methyl-1,3-benzothiazol-7-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;methane has a molecular weight of 893.97 g/mol, XLogP of 12.72, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6-methyl-1,3-benzothiazole;cis-(1S,2S)-2-fluoro-N-[6-(6-methyl-1,3-benzothiazol-7-yl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;cis-(1S,2S)-2-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide;methane is sourced from PubChem (CID 158283053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).