2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol

C23H20ClFN4O2S — CID 58109997

IUPAC2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol
SMILESCOc1cc(Nc2nc3c(s2)CC(O)CC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C23H20ClFN4O2S/c1-31-19-8-15(6-7-18(19)29-11-21(24)26-12-29)27-23-28-22-17(9-16(30)10-20(22)32-23)13-2-4-14(25)5-3-13/h2-8,11-12,16-17,30H,9-10H2,1H3,(H,27,28)
InChIKeyISBVQXLOOBKUBH-UHFFFAOYSA-N
MW470.96 g/mol
LogP5.31
Rot. Bonds5

About 2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol

2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol (PubChem CID 58109997) has the molecular formula C23H20ClFN4O2S and a molecular weight of 470.96 g/mol. Its IUPAC name is 2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol.

Molecular Properties

Compound Name2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol
PubChem CID58109997
Molecular FormulaC23H20ClFN4O2S
Molecular Weight470.96 g/mol
Exact Mass470.10
IUPAC Name2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol
SMILESCOc1cc(Nc2nc3c(s2)CC(O)CC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1
InChIInChI=1S/C23H20ClFN4O2S/c1-31-19-8-15(6-7-18(19)29-11-21(24)26-12-29)27-23-28-22-17(9-16(30)10-20(22)32-23)13-2-4-14(25)5-3-13/h2-8,11-12,16-17,30H,9-10H2,1H3,(H,27,28)
InChIKeyISBVQXLOOBKUBH-UHFFFAOYSA-N
XLogP5.31
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-6-N,6-N-dimethyl-4-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
CID 46864519
(4R)-4-(4-fluorophenyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 122172904
(6S,7R)-2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-6,7-diol;2,2,2-trifluoroacetic acid
CID 162315184
(8S)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 58075460
(8R)-2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-8-(4-fluorophenyl)-4-N,4-N-dimethyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
CID 58075797
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-7-N,7-N-dimethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine-2,7-diamine
CID 58110141
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine;2,2,2-trifluoroacetic acid
CID 46864764
N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-(2-ethylpyrrolidin-1-yl)-7-(4-fluorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-amine
CID 50914084
5-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-7-(4-fluorophenyl)-4-N-(trideuteriomethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2,4-diamine
CID 87119372
2-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-4-N-[(1R)-1-cyclopropylethyl]-7-(4-fluorophenyl)-5,7-dihydrofuro[3,4-d]pyrimidine-2,4-diamine
CID 58075254
5-[(4-fluorophenyl)methyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-amine
CID 25106370
(9S)-N-[4-(4-chloroimidazol-1-yl)-3-methoxyphenyl]-9-(3,4-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 46864536

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol?
The IUPAC name of 2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol (CID 58109997) is 2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol.
What is the SMILES notation for 2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol?
The canonical SMILES for 2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol is COc1cc(Nc2nc3c(s2)CC(O)CC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1.
What is the InChIKey of 2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol?
The InChIKey is ISBVQXLOOBKUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O2S/c1-31-19-8-15(6-7-18(19)29-11-21(24)26-12-29)27-23-28-22-17(9-16(30)10-20(22)32-23)13-2-4-14(25)5-3-13/h2-8,11-12,16-17,30H,9-10H2,1H3,(H,27,28).
What are the key properties of 2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol?
2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol has a molecular weight of 470.96 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloroimidazol-1-yl)-3-methoxyanilino]-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-ol is sourced from PubChem (CID 58109997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).