cyclopentanecarboxylic acid;ethane;N-[2-[[7-fluoro-4-(4-formylphenyl)cyclohepta-1,3,5-trien-1-yl]amino]-1,3-benzothiazol-6-yl]formamide

C32H38FN3O4S — CID 142968943

IUPACcyclopentanecarboxylic acid;ethane;N-[2-[[7-fluoro-4-(4-formylphenyl)cyclohepta-1,3,5-trien-1-yl]amino]-1,3-benzothiazol-6-yl]formamide
SMILESCC.CC.O=C(O)C1CCCC1.O=CNc1ccc2nc(NC3=CC=C(c4ccc(C=O)cc4)C=CC3F)sc2c1
InChIInChI=1S/C22H16FN3O2S.C6H10O2.2C2H6/c23-18-8-5-16(15-3-1-14(12-27)2-4-15)6-9-19(18)25-22-26-20-10-7-17(24-13-28)11-21(20)29-22;7-6(8)5-3-1-2-4-5;2*1-2/h1-13,18H,(H,24,28)(H,25,26);5H,1-4H2,(H,7,8);2*1-2H3
InChIKeyIITIBXVYGHCNNA-UHFFFAOYSA-N
MW579.74 g/mol
LogP8.28
Rot. Bonds7

About cyclopentanecarboxylic acid;ethane;N-[2-[[7-fluoro-4-(4-formylphenyl)cyclohepta-1,3,5-trien-1-yl]amino]-1,3-benzothiazol-6-yl]formamide

cyclopentanecarboxylic acid;ethane;N-[2-[[7-fluoro-4-(4-formylphenyl)cyclohepta-1,3,5-trien-1-yl]amino]-1,3-benzothiazol-6-yl]formamide (PubChem CID 142968943) has the molecular formula C32H38FN3O4S and a molecular weight of 579.74 g/mol. Its IUPAC name is cyclopentanecarboxylic acid;ethane;N-[2-[[7-fluoro-4-(4-formylphenyl)cyclohepta-1,3,5-trien-1-yl]amino]-1,3-benzothiazol-6-yl]formamide.

Molecular Properties

Compound Namecyclopentanecarboxylic acid;ethane;N-[2-[[7-fluoro-4-(4-formylphenyl)cyclohepta-1,3,5-trien-1-yl]amino]-1,3-benzothiazol-6-yl]formamide
PubChem CID142968943
Molecular FormulaC32H38FN3O4S
Molecular Weight579.74 g/mol
Exact Mass579.26
IUPAC Namecyclopentanecarboxylic acid;ethane;N-[2-[[7-fluoro-4-(4-formylphenyl)cyclohepta-1,3,5-trien-1-yl]amino]-1,3-benzothiazol-6-yl]formamide
SMILESCC.CC.O=C(O)C1CCCC1.O=CNc1ccc2nc(NC3=CC=C(c4ccc(C=O)cc4)C=CC3F)sc2c1
InChIInChI=1S/C22H16FN3O2S.C6H10O2.2C2H6/c23-18-8-5-16(15-3-1-14(12-27)2-4-15)6-9-19(18)25-22-26-20-10-7-17(24-13-28)11-21(20)29-22;7-6(8)5-3-1-2-4-5;2*1-2/h1-13,18H,(H,24,28)(H,25,26);5H,1-4H2,(H,7,8);2*1-2H3
InChIKeyIITIBXVYGHCNNA-UHFFFAOYSA-N
XLogP8.28
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 58.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cyclopentanecarboxylic acid;4-[3-fluoro-4-[[6-(1-hydroxyethylamino)-1,3-benzothiazol-2-yl]amino]phenyl]benzaldehyde
CID 142969017
carbonic acid;cyclopentyl-[4-[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]methanone
CID 87370036
4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674363
[4-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenyl]phenyl]-cyclobutylmethanone;carbonic acid
CID 87369494
N-(2-acetamido-1,3-benzothiazol-6-yl)-2-cyclohexylacetamide
CID 46290973
(2R)-2-[4-[4-[(6-chloro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 88913488
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745
4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoic acid
CID 7147094
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851
2-[4-[4-[[6-(methanesulfonamido)-1,3-benzothiazol-2-yl]amino]phenyl]benzoyl]cyclobutane-1-carboxylic acid
CID 23549288
4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-7-methylcyclohepta-1,3,6-triene-1-carboxylic acid
CID 143219321
N-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 739502

Frequently Asked Questions

What is the IUPAC name of cyclopentanecarboxylic acid;ethane;N-[2-[[7-fluoro-4-(4-formylphenyl)cyclohepta-1,3,5-trien-1-yl]amino]-1,3-benzothiazol-6-yl]formamide?
The IUPAC name of 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) is cyclopentanecarboxylic acid;ethane;N-[2-[[7-fluoro-4-(4-formylphenyl)cyclohepta-1,3,5-trien-1-yl]amino]-1,3-benzothiazol-6-yl]formamide.
What is the SMILES notation for cyclopentanecarboxylic acid;ethane;N-[2-[[7-fluoro-4-(4-formylphenyl)cyclohepta-1,3,5-trien-1-yl]amino]-1,3-benzothiazol-6-yl]formamide?
The canonical SMILES for cyclopentanecarboxylic acid;ethane;N-[2-[[7-fluoro-4-(4-formylphenyl)cyclohepta-1,3,5-trien-1-yl]amino]-1,3-benzothiazol-6-yl]formamide is CC.CC.O=C(O)C1CCCC1.O=CNc1ccc2nc(NC3=CC=C(c4ccc(C=O)cc4)C=CC3F)sc2c1.
What is the InChIKey of cyclopentanecarboxylic acid;ethane;N-[2-[[7-fluoro-4-(4-formylphenyl)cyclohepta-1,3,5-trien-1-yl]amino]-1,3-benzothiazol-6-yl]formamide?
The InChIKey is IITIBXVYGHCNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O2S.C6H10O2.2C2H6/c23-18-8-5-16(15-3-1-14(12-27)2-4-15)6-9-19(18)25-22-26-20-10-7-17(24-13-28)11-21(20)29-22;7-6(8)5-3-1-2-4-5;2*1-2/h1-13,18H,(H,24,28)(H,25,26);5H,1-4H2,(H,7,8);2*1-2H3.
What are the key properties of cyclopentanecarboxylic acid;ethane;N-[2-[[7-fluoro-4-(4-formylphenyl)cyclohepta-1,3,5-trien-1-yl]amino]-1,3-benzothiazol-6-yl]formamide?
cyclopentanecarboxylic acid;ethane;N-[2-[[7-fluoro-4-(4-formylphenyl)cyclohepta-1,3,5-trien-1-yl]amino]-1,3-benzothiazol-6-yl]formamide has a molecular weight of 579.74 g/mol, XLogP of 8.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentanecarboxylic acid;ethane;N-[2-[[7-fluoro-4-(4-formylphenyl)cyclohepta-1,3,5-trien-1-yl]amino]-1,3-benzothiazol-6-yl]formamide is sourced from PubChem (CID 142968943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).