2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N'-[4-[4-[2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]hydrazinyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]acetohydrazide

C34H24F8N6O4S4 — CID 17325085

IUPAC2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N'-[4-[4-[2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]hydrazinyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]acetohydrazide
SMILESCCOc1ccc2nc(SCC(=O)NNc3c(F)c(F)c(-c4c(F)c(F)c(NNC(=O)CSc5nc6ccc(OCC)cc6s5)c(F)c4F)c(F)c3F)sc2c1
InChIInChI=1S/C34H24F8N6O4S4/c1-3-51-13-5-7-15-17(9-13)55-33(43-15)53-11-19(49)45-47-31-27(39)23(35)21(24(36)28(31)40)22-25(37)29(41)32(30(42)26(22)38)48-46-20(50)12-54-34-44-16-8-6-14(52-4-2)10-18(16)56-34/h5-10,47-48H,3-4,11-12H2,1-2H3,(H,45,49)(H,46,50)
InChIKeyZKAMGSQYLWXIKE-UHFFFAOYSA-N
MW860.86 g/mol
LogP8.95
Rot. Bonds15

About 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N'-[4-[4-[2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]hydrazinyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]acetohydrazide

2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N'-[4-[4-[2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]hydrazinyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]acetohydrazide (PubChem CID 17325085) has the molecular formula C34H24F8N6O4S4 and a molecular weight of 860.86 g/mol. Its IUPAC name is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N'-[4-[4-[2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]hydrazinyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]acetohydrazide.

Molecular Properties

Compound Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N'-[4-[4-[2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]hydrazinyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]acetohydrazide
PubChem CID17325085
Molecular FormulaC34H24F8N6O4S4
Molecular Weight860.86 g/mol
Exact Mass860.06
IUPAC Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N'-[4-[4-[2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]hydrazinyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]acetohydrazide
SMILESCCOc1ccc2nc(SCC(=O)NNc3c(F)c(F)c(-c4c(F)c(F)c(NNC(=O)CSc5nc6ccc(OCC)cc6s5)c(F)c4F)c(F)c3F)sc2c1
InChIInChI=1S/C34H24F8N6O4S4/c1-3-51-13-5-7-15-17(9-13)55-33(43-15)53-11-19(49)45-47-31-27(39)23(35)21(24(36)28(31)40)22-25(37)29(41)32(30(42)26(22)38)48-46-20(50)12-54-34-44-16-8-6-14(52-4-2)10-18(16)56-34/h5-10,47-48H,3-4,11-12H2,1-2H3,(H,45,49)(H,46,50)
InChIKeyZKAMGSQYLWXIKE-UHFFFAOYSA-N
XLogP8.95
TPSA126.50 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.86
LogP ≤ 58.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N'-[4-[4-[2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]hydrazinyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]acetohydrazide with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 1379221
N-(3,5-dimethoxyphenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 23847341
N-(4-chlorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 3657089
4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]benzoic acid
CID 1321404
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 2417617
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 23880354
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 23737671
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 4054612
ethyl 3-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
CID 71296717
2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]ethylamino]ethanol
CID 2102091
N-[3-cyano-4-[[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]amino]phenyl]-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 17324739
N-(2-benzoyl-4-chlorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 2390842

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N'-[4-[4-[2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]hydrazinyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]acetohydrazide?
The IUPAC name of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N'-[4-[4-[2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]hydrazinyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]acetohydrazide (CID 17325085) is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N'-[4-[4-[2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]hydrazinyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]acetohydrazide.
What is the SMILES notation for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N'-[4-[4-[2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]hydrazinyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]acetohydrazide?
The canonical SMILES for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N'-[4-[4-[2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]hydrazinyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]acetohydrazide is CCOc1ccc2nc(SCC(=O)NNc3c(F)c(F)c(-c4c(F)c(F)c(NNC(=O)CSc5nc6ccc(OCC)cc6s5)c(F)c4F)c(F)c3F)sc2c1.
What is the InChIKey of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N'-[4-[4-[2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]hydrazinyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]acetohydrazide?
The InChIKey is ZKAMGSQYLWXIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F8N6O4S4/c1-3-51-13-5-7-15-17(9-13)55-33(43-15)53-11-19(49)45-47-31-27(39)23(35)21(24(36)28(31)40)22-25(37)29(41)32(30(42)26(22)38)48-46-20(50)12-54-34-44-16-8-6-14(52-4-2)10-18(16)56-34/h5-10,47-48H,3-4,11-12H2,1-2H3,(H,45,49)(H,46,50).
What are the key properties of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N'-[4-[4-[2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]hydrazinyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]acetohydrazide?
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N'-[4-[4-[2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]hydrazinyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]acetohydrazide has a molecular weight of 860.86 g/mol, XLogP of 8.95, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N'-[4-[4-[2-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetyl]hydrazinyl]-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]acetohydrazide is sourced from PubChem (CID 17325085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).