5-[[7-(3,3-difluorocyclobutyl)sulfanyl-5-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]-1,3-thiazole-4-carboxylic acid

C24H21F3N2O3S3 — CID 176716755

IUPAC5-[[7-(3,3-difluorocyclobutyl)sulfanyl-5-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1COc1cc2c(cc1SC1CC(F)(F)C1)N(c1cccc(F)c1)CCCS2
InChIInChI=1S/C24H21F3N2O3S3/c25-14-3-1-4-15(7-14)29-5-2-6-33-19-9-18(32-12-21-22(23(30)31)28-13-34-21)20(8-17(19)29)35-16-10-24(26,27)11-16/h1,3-4,7-9,13,16H,2,5-6,10-12H2,(H,30,31)
InChIKeyKWDJVMDUNKTOFX-UHFFFAOYSA-N
MW538.64 g/mol
LogP7.08
Rot. Bonds7

About 5-[[7-(3,3-difluorocyclobutyl)sulfanyl-5-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]-1,3-thiazole-4-carboxylic acid

5-[[7-(3,3-difluorocyclobutyl)sulfanyl-5-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 176716755) has the molecular formula C24H21F3N2O3S3 and a molecular weight of 538.64 g/mol. Its IUPAC name is 5-[[7-(3,3-difluorocyclobutyl)sulfanyl-5-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[7-(3,3-difluorocyclobutyl)sulfanyl-5-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID176716755
Molecular FormulaC24H21F3N2O3S3
Molecular Weight538.64 g/mol
Exact Mass538.07
IUPAC Name5-[[7-(3,3-difluorocyclobutyl)sulfanyl-5-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1COc1cc2c(cc1SC1CC(F)(F)C1)N(c1cccc(F)c1)CCCS2
InChIInChI=1S/C24H21F3N2O3S3/c25-14-3-1-4-15(7-14)29-5-2-6-33-19-9-18(32-12-21-22(23(30)31)28-13-34-21)20(8-17(19)29)35-16-10-24(26,27)11-16/h1,3-4,7-9,13,16H,2,5-6,10-12H2,(H,30,31)
InChIKeyKWDJVMDUNKTOFX-UHFFFAOYSA-N
XLogP7.08
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[7-(3,3-difluorocyclobutyl)sulfanyl-5-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]-1,3-thiazole-4-carboxylic acid 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

(E)-3-[[7-ethylsulfanyl-5-(4-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxy]prop-2-enoic acid
CID 163389090
(3S)-1-(3-fluorophenyl)-3-(1,3,4-thiadiazol-2-ylsulfanyl)piperidin-2-one
CID 96550433
3-[[3-(3,3-difluorobutyl)-2-fluoro-5-(3-fluorophenyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]pyridine-2-carboxylic acid
CID 176716825
5-[[(2S,3R)-3-(3,3-difluorobutyl)-2-fluoro-5-(4-fluorophenyl)-1,1-dioxo-7-(trifluoromethyl)-3,4-dihydro-2H-1λ6,5-benzothiazepin-8-yl]oxymethyl]-1,3-thiazole-4-carboxylic acid
CID 176716839
2-methyl-3-[(3-methyl-7-methylsulfanyl-5-phenyl-3,4-dihydro-2H-1,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 154673981
3-[(3,3-dibutyl-7-methylsulfanyl-5-phenyl-2,4-dihydro-1,5-benzothiazepin-8-yl)oxy]propanoic acid
CID 154673983
1-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(2S)-1-methoxypropan-2-yl]urea
CID 95353670
1-(3-fluorophenyl)-2,2-dimethylpyrrolidine-3-carboxylic acid
CID 117017317
5-[3-[4-(dimethylcarbamoyl)-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylic acid
CID 175729281
3-[(3S)-1-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 25210817
4-cyclopentyloxy-1-(3-fluorophenyl)pyrazole-5-carboxylic acid
CID 117232936
N-[3-[(3S)-1-(3-fluorophenyl)-2-oxopiperidin-3-yl]sulfanylpropyl]acetamide
CID 97099277

Frequently Asked Questions

What is the IUPAC name of 5-[[7-(3,3-difluorocyclobutyl)sulfanyl-5-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[7-(3,3-difluorocyclobutyl)sulfanyl-5-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]-1,3-thiazole-4-carboxylic acid (CID 176716755) is 5-[[7-(3,3-difluorocyclobutyl)sulfanyl-5-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[7-(3,3-difluorocyclobutyl)sulfanyl-5-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[7-(3,3-difluorocyclobutyl)sulfanyl-5-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1COc1cc2c(cc1SC1CC(F)(F)C1)N(c1cccc(F)c1)CCCS2.
What is the InChIKey of 5-[[7-(3,3-difluorocyclobutyl)sulfanyl-5-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KWDJVMDUNKTOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O3S3/c25-14-3-1-4-15(7-14)29-5-2-6-33-19-9-18(32-12-21-22(23(30)31)28-13-34-21)20(8-17(19)29)35-16-10-24(26,27)11-16/h1,3-4,7-9,13,16H,2,5-6,10-12H2,(H,30,31).
What are the key properties of 5-[[7-(3,3-difluorocyclobutyl)sulfanyl-5-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]-1,3-thiazole-4-carboxylic acid?
5-[[7-(3,3-difluorocyclobutyl)sulfanyl-5-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 538.64 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-(3,3-difluorocyclobutyl)sulfanyl-5-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepin-8-yl]oxymethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 176716755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).