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

C25H21F7N2O5S2 — CID 176716839

IUPAC5-[[(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
SMILESCC(F)(F)CC[C@@H]1CN(c2ccc(F)cc2)c2cc(C(F)(F)F)c(OCc3scnc3C(=O)O)cc2S(=O)(=O)[C@@H]1F
InChIInChI=1S/C25H21F7N2O5S2/c1-24(28,29)7-6-13-10-34(15-4-2-14(26)3-5-15)17-8-16(25(30,31)32)18(9-20(17)41(37,38)22(13)27)39-11-19-21(23(35)36)33-12-40-19/h2-5,8-9,12-13,22H,6-7,10-11H2,1H3,(H,35,36)/t13-,22+/m1/s1
InChIKeyNNRVTLGBCBZZPS-DMZKTXOQSA-N
MW626.57 g/mol
LogP6.85
Rot. Bonds8

About 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

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 (PubChem CID 176716839) has the molecular formula C25H21F7N2O5S2 and a molecular weight of 626.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[(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
PubChem CID176716839
Molecular FormulaC25H21F7N2O5S2
Molecular Weight626.57 g/mol
Exact Mass626.08
IUPAC Name5-[[(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
SMILESCC(F)(F)CC[C@@H]1CN(c2ccc(F)cc2)c2cc(C(F)(F)F)c(OCc3scnc3C(=O)O)cc2S(=O)(=O)[C@@H]1F
InChIInChI=1S/C25H21F7N2O5S2/c1-24(28,29)7-6-13-10-34(15-4-2-14(26)3-5-15)17-8-16(25(30,31)32)18(9-20(17)41(37,38)22(13)27)39-11-19-21(23(35)36)33-12-40-19/h2-5,8-9,12-13,22H,6-7,10-11H2,1H3,(H,35,36)/t13-,22+/m1/s1
InChIKeyNNRVTLGBCBZZPS-DMZKTXOQSA-N
XLogP6.85
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.57
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(F)(F)CC[C@@H]1CN(c2ccc(F)cc2)c2cc(C(F)(F)F)c(OCc3scnc3C(=O)O)cc2S(=O)(=O)[C@@H]1F.
What is the InChIKey of 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?
The InChIKey is NNRVTLGBCBZZPS-DMZKTXOQSA-N. The full InChI is InChI=1S/C25H21F7N2O5S2/c1-24(28,29)7-6-13-10-34(15-4-2-14(26)3-5-15)17-8-16(25(30,31)32)18(9-20(17)41(37,38)22(13)27)39-11-19-21(23(35)36)33-12-40-19/h2-5,8-9,12-13,22H,6-7,10-11H2,1H3,(H,35,36)/t13-,22+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 626.57 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176716839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).