9-[6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]hexyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C31H31F3N2O2S2 — CID 18409224

IUPAC9-[6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]hexyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESCCOc1ccc2nc(SCCCCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)sc2c1
InChIInChI=1S/C31H31F3N2O2S2/c1-2-38-21-15-16-26-27(19-21)40-29(36-26)39-18-10-4-3-9-17-30(28(37)35-20-31(32,33)34)24-13-7-5-11-22(24)23-12-6-8-14-25(23)30/h5-8,11-16,19H,2-4,9-10,17-18,20H2,1H3,(H,35,37)
InChIKeySMSWGHDCDWQVFE-UHFFFAOYSA-N
MW584.73 g/mol
LogP8.38
Rot. Bonds12

About 9-[6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]hexyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]hexyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 18409224) has the molecular formula C31H31F3N2O2S2 and a molecular weight of 584.73 g/mol. Its IUPAC name is 9-[6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]hexyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]hexyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID18409224
Molecular FormulaC31H31F3N2O2S2
Molecular Weight584.73 g/mol
Exact Mass584.18
IUPAC Name9-[6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]hexyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESCCOc1ccc2nc(SCCCCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)sc2c1
InChIInChI=1S/C31H31F3N2O2S2/c1-2-38-21-15-16-26-27(19-21)40-29(36-26)39-18-10-4-3-9-17-30(28(37)35-20-31(32,33)34)24-13-7-5-11-22(24)23-12-6-8-14-25(23)30/h5-8,11-16,19H,2-4,9-10,17-18,20H2,1H3,(H,35,37)
InChIKeySMSWGHDCDWQVFE-UHFFFAOYSA-N
XLogP8.38
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.73
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]hexyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]hexyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 18409224) is 9-[6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]hexyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]hexyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]hexyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is CCOc1ccc2nc(SCCCCCCC3(C(=O)NCC(F)(F)F)c4ccccc4-c4ccccc43)sc2c1.
What is the InChIKey of 9-[6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]hexyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is SMSWGHDCDWQVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N2O2S2/c1-2-38-21-15-16-26-27(19-21)40-29(36-26)39-18-10-4-3-9-17-30(28(37)35-20-31(32,33)34)24-13-7-5-11-22(24)23-12-6-8-14-25(23)30/h5-8,11-16,19H,2-4,9-10,17-18,20H2,1H3,(H,35,37).
What are the key properties of 9-[6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]hexyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]hexyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 584.73 g/mol, XLogP of 8.38, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[6-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]hexyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 18409224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).