cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;sulfane

C34H38F2N6O3S6 — CID 158162620

IUPACcis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;sulfane
SMILESCc1ccncc1-c1ccc2nc(N)sc2c1.Cc1ccncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.O=C(O)[C@@H]1C[C@@H]1F.S.S.S.S
InChIInChI=1S/C17H14FN3OS.C13H11N3S.C4H5FO2.4H2S/c1-9-4-5-19-8-12(9)10-2-3-14-15(6-10)23-17(20-14)21-16(22)11-7-13(11)18;1-8-4-5-15-7-10(8)9-2-3-11-12(6-9)17-13(14)16-11;5-3-1-2(3)4(6)7;;;;/h2-6,8,11,13H,7H2,1H3,(H,20,21,22);2-7H,1H3,(H2,14,16);2-3H,1H2,(H,6,7);4*1H2/t11-,13+;;2-,3+;;;;/m1.1..../s1
InChIKeyFWLPFNVFSPLAJD-YFEQKVFTSA-N
MW809.11 g/mol
LogP8.09
Rot. Bonds5

About cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;sulfane

cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;sulfane (PubChem CID 158162620) has the molecular formula C34H38F2N6O3S6 and a molecular weight of 809.11 g/mol. Its IUPAC name is cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;sulfane.

Molecular Properties

Compound Namecis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;sulfane
PubChem CID158162620
Molecular FormulaC34H38F2N6O3S6
Molecular Weight809.11 g/mol
Exact Mass808.13
IUPAC Namecis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;sulfane
SMILESCc1ccncc1-c1ccc2nc(N)sc2c1.Cc1ccncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.O=C(O)[C@@H]1C[C@@H]1F.S.S.S.S
InChIInChI=1S/C17H14FN3OS.C13H11N3S.C4H5FO2.4H2S/c1-9-4-5-19-8-12(9)10-2-3-14-15(6-10)23-17(20-14)21-16(22)11-7-13(11)18;1-8-4-5-15-7-10(8)9-2-3-11-12(6-9)17-13(14)16-11;5-3-1-2(3)4(6)7;;;;/h2-6,8,11,13H,7H2,1H3,(H,20,21,22);2-7H,1H3,(H2,14,16);2-3H,1H2,(H,6,7);4*1H2/t11-,13+;;2-,3+;;;;/m1.1..../s1
InChIKeyFWLPFNVFSPLAJD-YFEQKVFTSA-N
XLogP8.09
TPSA143.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.11
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;sulfane with MolForge

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Related Compounds

(1s,2s)-2-{4-[(Dimethylamino)methyl]phenyl}-N-[6-(Pyridin-3-Yl)-1,3-Benzothiazol-2-Yl]cyclopropanecarboxamide
CID 71777716
N-[6-(6-amino-3-pyridinyl)-1,3-benzothiazol-2-yl]-4-piperidin-1-ylbutanamide
CID 59251849
N-[6-[6-amino-5-(trifluoromethyl)pyridin-3-yl]-1,3-benzothiazol-2-yl]-4-piperidin-1-ylbutanamide
CID 59251984
US10669246, Example 8
CID 138504608
US10669246, Example 120
CID 138504668
US10669246, Example 43
CID 138504680
US10669246, Example 36
CID 138504774
US10669246, Example 5
CID 138504775
US10669246, Example 12
CID 138504831
cis-(1S,2S)-N-[6-(4,6-dimethyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-fluorocyclopropane-1-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 164625139
trans-(1S,2S)-2-phenyl-N-(6-pyridin-4-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 72544394
trans-(1S,2S)-2-phenyl-N-(6-pyridin-3-yl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 72544615

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;sulfane?
The IUPAC name of cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;sulfane (CID 158162620) is cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;sulfane.
What is the SMILES notation for cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;sulfane?
The canonical SMILES for cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;sulfane is Cc1ccncc1-c1ccc2nc(N)sc2c1.Cc1ccncc1-c1ccc2nc(NC(=O)[C@@H]3C[C@@H]3F)sc2c1.O=C(O)[C@@H]1C[C@@H]1F.S.S.S.S.
What is the InChIKey of cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;sulfane?
The InChIKey is FWLPFNVFSPLAJD-YFEQKVFTSA-N. The full InChI is InChI=1S/C17H14FN3OS.C13H11N3S.C4H5FO2.4H2S/c1-9-4-5-19-8-12(9)10-2-3-14-15(6-10)23-17(20-14)21-16(22)11-7-13(11)18;1-8-4-5-15-7-10(8)9-2-3-11-12(6-9)17-13(14)16-11;5-3-1-2(3)4(6)7;;;;/h2-6,8,11,13H,7H2,1H3,(H,20,21,22);2-7H,1H3,(H2,14,16);2-3H,1H2,(H,6,7);4*1H2/t11-,13+;;2-,3+;;;;/m1.1..../s1.
What are the key properties of cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;sulfane?
cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;sulfane has a molecular weight of 809.11 g/mol, XLogP of 8.09, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-fluorocyclopropane-1-carboxylic acid;cis-(1S,2S)-2-fluoro-N-[6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide;6-(4-methyl-3-pyridinyl)-1,3-benzothiazol-2-amine;sulfane is sourced from PubChem (CID 158162620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).