cyclopentanecarboxylic acid;4-[3-fluoro-4-[[6-(1-hydroxyethylamino)-1,3-benzothiazol-2-yl]amino]phenyl]benzaldehyde

C28H28FN3O4S — CID 142969017

IUPACcyclopentanecarboxylic acid;4-[3-fluoro-4-[[6-(1-hydroxyethylamino)-1,3-benzothiazol-2-yl]amino]phenyl]benzaldehyde
SMILESCC(O)Nc1ccc2nc(Nc3ccc(-c4ccc(C=O)cc4)cc3F)sc2c1.O=C(O)C1CCCC1
InChIInChI=1S/C22H18FN3O2S.C6H10O2/c1-13(28)24-17-7-9-20-21(11-17)29-22(26-20)25-19-8-6-16(10-18(19)23)15-4-2-14(12-27)3-5-15;7-6(8)5-3-1-2-4-5/h2-13,24,28H,1H3,(H,25,26);5H,1-4H2,(H,7,8)
InChIKeyGFEVRABDMITTLD-UHFFFAOYSA-N
MW521.61 g/mol
LogP6.67
Rot. Bonds7

About cyclopentanecarboxylic acid;4-[3-fluoro-4-[[6-(1-hydroxyethylamino)-1,3-benzothiazol-2-yl]amino]phenyl]benzaldehyde

cyclopentanecarboxylic acid;4-[3-fluoro-4-[[6-(1-hydroxyethylamino)-1,3-benzothiazol-2-yl]amino]phenyl]benzaldehyde (PubChem CID 142969017) has the molecular formula C28H28FN3O4S and a molecular weight of 521.61 g/mol. Its IUPAC name is cyclopentanecarboxylic acid;4-[3-fluoro-4-[[6-(1-hydroxyethylamino)-1,3-benzothiazol-2-yl]amino]phenyl]benzaldehyde.

Molecular Properties

Compound Namecyclopentanecarboxylic acid;4-[3-fluoro-4-[[6-(1-hydroxyethylamino)-1,3-benzothiazol-2-yl]amino]phenyl]benzaldehyde
PubChem CID142969017
Molecular FormulaC28H28FN3O4S
Molecular Weight521.61 g/mol
Exact Mass521.18
IUPAC Namecyclopentanecarboxylic acid;4-[3-fluoro-4-[[6-(1-hydroxyethylamino)-1,3-benzothiazol-2-yl]amino]phenyl]benzaldehyde
SMILESCC(O)Nc1ccc2nc(Nc3ccc(-c4ccc(C=O)cc4)cc3F)sc2c1.O=C(O)C1CCCC1
InChIInChI=1S/C22H18FN3O2S.C6H10O2/c1-13(28)24-17-7-9-20-21(11-17)29-22(26-20)25-19-8-6-16(10-18(19)23)15-4-2-14(12-27)3-5-15;7-6(8)5-3-1-2-4-5/h2-13,24,28H,1H3,(H,25,26);5H,1-4H2,(H,7,8)
InChIKeyGFEVRABDMITTLD-UHFFFAOYSA-N
XLogP6.67
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.61
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

cyclopentanecarboxylic acid;ethane;N-[2-[[7-fluoro-4-(4-formylphenyl)cyclohepta-1,3,5-trien-1-yl]amino]-1,3-benzothiazol-6-yl]formamide
CID 142968943
[4-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenyl]phenyl]-cyclobutylmethanone;carbonic acid
CID 87369494
(2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]propanoic acid
CID 59385233
[4-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenyl]phenyl]-cyclopropylmethanone;carbonic acid
CID 87369539
8-[4-[4-[[6-(ethylamino)-1,3-benzothiazol-2-yl]amino]-3-fluorophenyl]phenyl]-7-methyloxocan-2-one
CID 142968982
(2S)-1-[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methylbenzoyl]pyrrolidine-2-carboxylic acid
CID 11554997
(2S)-3-cyclopropyl-2-[[4-[3-fluoro-4-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]propanoic acid;methane
CID 157351343
(2S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59385332
trans-(1S,2S)-2-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 11191168
carbonic acid;cyclopentyl-[4-[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]methanone
CID 87370036
(2R)-2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 88913488
(2S,3S)-2-[[4-[3-fluoro-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]amino]-3-methylpentanoic acid
CID 59385276

Frequently Asked Questions

What is the IUPAC name of cyclopentanecarboxylic acid;4-[3-fluoro-4-[[6-(1-hydroxyethylamino)-1,3-benzothiazol-2-yl]amino]phenyl]benzaldehyde?
The IUPAC name of cyclopentanecarboxylic acid;4-[3-fluoro-4-[[6-(1-hydroxyethylamino)-1,3-benzothiazol-2-yl]amino]phenyl]benzaldehyde (CID 142969017) is cyclopentanecarboxylic acid;4-[3-fluoro-4-[[6-(1-hydroxyethylamino)-1,3-benzothiazol-2-yl]amino]phenyl]benzaldehyde.
What is the SMILES notation for cyclopentanecarboxylic acid;4-[3-fluoro-4-[[6-(1-hydroxyethylamino)-1,3-benzothiazol-2-yl]amino]phenyl]benzaldehyde?
The canonical SMILES for cyclopentanecarboxylic acid;4-[3-fluoro-4-[[6-(1-hydroxyethylamino)-1,3-benzothiazol-2-yl]amino]phenyl]benzaldehyde is CC(O)Nc1ccc2nc(Nc3ccc(-c4ccc(C=O)cc4)cc3F)sc2c1.O=C(O)C1CCCC1.
What is the InChIKey of cyclopentanecarboxylic acid;4-[3-fluoro-4-[[6-(1-hydroxyethylamino)-1,3-benzothiazol-2-yl]amino]phenyl]benzaldehyde?
The InChIKey is GFEVRABDMITTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2S.C6H10O2/c1-13(28)24-17-7-9-20-21(11-17)29-22(26-20)25-19-8-6-16(10-18(19)23)15-4-2-14(12-27)3-5-15;7-6(8)5-3-1-2-4-5/h2-13,24,28H,1H3,(H,25,26);5H,1-4H2,(H,7,8).
What are the key properties of cyclopentanecarboxylic acid;4-[3-fluoro-4-[[6-(1-hydroxyethylamino)-1,3-benzothiazol-2-yl]amino]phenyl]benzaldehyde?
cyclopentanecarboxylic acid;4-[3-fluoro-4-[[6-(1-hydroxyethylamino)-1,3-benzothiazol-2-yl]amino]phenyl]benzaldehyde has a molecular weight of 521.61 g/mol, XLogP of 6.67, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentanecarboxylic acid;4-[3-fluoro-4-[[6-(1-hydroxyethylamino)-1,3-benzothiazol-2-yl]amino]phenyl]benzaldehyde is sourced from PubChem (CID 142969017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).