[4-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenyl]phenyl]-cyclobutylmethanone;carbonic acid

C25H21FN2O4S — CID 87369494

IUPAC[4-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenyl]phenyl]-cyclobutylmethanone;carbonic acid
SMILESO=C(O)O.O=C(c1ccc(-c2ccc(Nc3nc4ccccc4s3)c(F)c2)cc1)C1CCC1
InChIInChI=1S/C24H19FN2OS.CH2O3/c25-19-14-18(15-8-10-17(11-9-15)23(28)16-4-3-5-16)12-13-20(19)26-24-27-21-6-1-2-7-22(21)29-24;2-1(3)4/h1-2,6-14,16H,3-5H2,(H,26,27);(H2,2,3,4)
InChIKeyQGSCWNMXHLWFDZ-UHFFFAOYSA-N
MW464.52 g/mol
LogP7.05
Rot. Bonds5

About [4-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenyl]phenyl]-cyclobutylmethanone;carbonic acid

[4-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenyl]phenyl]-cyclobutylmethanone;carbonic acid (PubChem CID 87369494) has the molecular formula C25H21FN2O4S and a molecular weight of 464.52 g/mol. Its IUPAC name is [4-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenyl]phenyl]-cyclobutylmethanone;carbonic acid.

Molecular Properties

Compound Name[4-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenyl]phenyl]-cyclobutylmethanone;carbonic acid
PubChem CID87369494
Molecular FormulaC25H21FN2O4S
Molecular Weight464.52 g/mol
Exact Mass464.12
IUPAC Name[4-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenyl]phenyl]-cyclobutylmethanone;carbonic acid
SMILESO=C(O)O.O=C(c1ccc(-c2ccc(Nc3nc4ccccc4s3)c(F)c2)cc1)C1CCC1
InChIInChI=1S/C24H19FN2OS.CH2O3/c25-19-14-18(15-8-10-17(11-9-15)23(28)16-4-3-5-16)12-13-20(19)26-24-27-21-6-1-2-7-22(21)29-24;2-1(3)4/h1-2,6-14,16H,3-5H2,(H,26,27);(H2,2,3,4)
InChIKeyQGSCWNMXHLWFDZ-UHFFFAOYSA-N
XLogP7.05
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.52
LogP ≤ 57.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenyl]phenyl]-cyclopropylmethanone;carbonic acid
CID 87369539
trans-(1S,2S)-2-[4-[4-[(4,6-difluoro-1,3-benzothiazol-2-yl)amino]-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylic acid
CID 11191168
4-(1,3-benzothiazol-2-ylamino)-3-fluorobenzenecarbothioamide
CID 43657843
carbonic acid;cyclopentyl-[4-[4-[(5,6-dimethyl-1,3-benzothiazol-2-yl)amino]phenyl]phenyl]methanone
CID 87370036
cyclopentanecarboxylic acid;4-[3-fluoro-4-[[6-(1-hydroxyethylamino)-1,3-benzothiazol-2-yl]amino]phenyl]benzaldehyde
CID 142969017
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
trans-(1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]-1-methylcyclopentane-1-carboxylic acid
CID 67147297
(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)-3-cyclopropyl-2-[[4-[3-fluoro-4-[(6-propan-2-yl-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]amino]propanoic acid
CID 59385233
methane;trans-methyl (1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylate
CID 157167953
(2S)-1-[4-[3-fluoro-4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-2-methylbenzoyl]pyrrolidine-2-carboxylic acid
CID 11554997
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenyl]phenyl]-cyclobutylmethanone;carbonic acid?
The IUPAC name of [4-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenyl]phenyl]-cyclobutylmethanone;carbonic acid (CID 87369494) is [4-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenyl]phenyl]-cyclobutylmethanone;carbonic acid.
What is the SMILES notation for [4-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenyl]phenyl]-cyclobutylmethanone;carbonic acid?
The canonical SMILES for [4-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenyl]phenyl]-cyclobutylmethanone;carbonic acid is O=C(O)O.O=C(c1ccc(-c2ccc(Nc3nc4ccccc4s3)c(F)c2)cc1)C1CCC1.
What is the InChIKey of [4-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenyl]phenyl]-cyclobutylmethanone;carbonic acid?
The InChIKey is QGSCWNMXHLWFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2OS.CH2O3/c25-19-14-18(15-8-10-17(11-9-15)23(28)16-4-3-5-16)12-13-20(19)26-24-27-21-6-1-2-7-22(21)29-24;2-1(3)4/h1-2,6-14,16H,3-5H2,(H,26,27);(H2,2,3,4).
What are the key properties of [4-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenyl]phenyl]-cyclobutylmethanone;carbonic acid?
[4-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenyl]phenyl]-cyclobutylmethanone;carbonic acid has a molecular weight of 464.52 g/mol, XLogP of 7.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenyl]phenyl]-cyclobutylmethanone;carbonic acid is sourced from PubChem (CID 87369494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).