2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone

C34H36N4O3S2 — CID 70691940

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone
SMILESC[C@]12Cc3cnn(-c4ccccn4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C34H36N4O3S2/c1-32-16-20-18-36-38(29-9-5-6-14-35-29)25(20)15-21(32)10-11-22-23-12-13-34(41,33(23,2)17-26(39)30(22)32)28(40)19-42-31-37-24-7-3-4-8-27(24)43-31/h3-9,14-15,18,22-23,26,30,39,41H,10-13,16-17,19H2,1-2H3/t22-,23-,26-,30+,32-,33-,34-/m0/s1
InChIKeyQAVVGRQLUCJGGA-CFWAKXNESA-N
MW612.82 g/mol
LogP6.12
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone

2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone (PubChem CID 70691940) has the molecular formula C34H36N4O3S2 and a molecular weight of 612.82 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone
PubChem CID70691940
Molecular FormulaC34H36N4O3S2
Molecular Weight612.82 g/mol
Exact Mass612.22
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone
SMILESC[C@]12Cc3cnn(-c4ccccn4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1
InChIInChI=1S/C34H36N4O3S2/c1-32-16-20-18-36-38(29-9-5-6-14-35-29)25(20)15-21(32)10-11-22-23-12-13-34(41,33(23,2)17-26(39)30(22)32)28(40)19-42-31-37-24-7-3-4-8-27(24)43-31/h3-9,14-15,18,22-23,26,30,39,41H,10-13,16-17,19H2,1-2H3/t22-,23-,26-,30+,32-,33-,34-/m0/s1
InChIKeyQAVVGRQLUCJGGA-CFWAKXNESA-N
XLogP6.12
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.82
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone (CID 70691940) is 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone is C[C@]12Cc3cnn(-c4ccccn4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone?
The InChIKey is QAVVGRQLUCJGGA-CFWAKXNESA-N. The full InChI is InChI=1S/C34H36N4O3S2/c1-32-16-20-18-36-38(29-9-5-6-14-35-29)25(20)15-21(32)10-11-22-23-12-13-34(41,33(23,2)17-26(39)30(22)32)28(40)19-42-31-37-24-7-3-4-8-27(24)43-31/h3-9,14-15,18,22-23,26,30,39,41H,10-13,16-17,19H2,1-2H3/t22-,23-,26-,30+,32-,33-,34-/m0/s1.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone?
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone has a molecular weight of 612.82 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-2,18-dimethyl-7-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]ethanone is sourced from PubChem (CID 70691940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).