2-[(4S,4aR,7R,8R,8aS)-2-[(2,6-difluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid

C23H26F2N2O5S — CID 11883055

IUPAC2-[(4S,4aR,7R,8R,8aS)-2-[(2,6-difluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid
SMILESC[C@]1(CO)[C@H]2Cc3sc(NC(=O)c4c(F)cccc4F)nc3[C@@H](CC(=O)O)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C23H26F2N2O5S/c1-22-7-6-16(29)23(2,10-28)15(22)9-14-19(11(22)8-17(30)31)26-21(33-14)27-20(32)18-12(24)4-3-5-13(18)25/h3-5,11,15-16,28-29H,6-10H2,1-2H3,(H,30,31)(H,26,27,32)/t11-,15+,16-,22+,23+/m1/s1
InChIKeyXVTJOVUNELDWDL-BVJIPAKMSA-N
MW480.53 g/mol
LogP3.56
Rot. Bonds5

About 2-[(4S,4aR,7R,8R,8aS)-2-[(2,6-difluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid

2-[(4S,4aR,7R,8R,8aS)-2-[(2,6-difluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid (PubChem CID 11883055) has the molecular formula C23H26F2N2O5S and a molecular weight of 480.53 g/mol. Its IUPAC name is 2-[(4S,4aR,7R,8R,8aS)-2-[(2,6-difluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S,4aR,7R,8R,8aS)-2-[(2,6-difluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid
PubChem CID11883055
Molecular FormulaC23H26F2N2O5S
Molecular Weight480.53 g/mol
Exact Mass480.15
IUPAC Name2-[(4S,4aR,7R,8R,8aS)-2-[(2,6-difluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid
SMILESC[C@]1(CO)[C@H]2Cc3sc(NC(=O)c4c(F)cccc4F)nc3[C@@H](CC(=O)O)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C23H26F2N2O5S/c1-22-7-6-16(29)23(2,10-28)15(22)9-14-19(11(22)8-17(30)31)26-21(33-14)27-20(32)18-12(24)4-3-5-13(18)25/h3-5,11,15-16,28-29H,6-10H2,1-2H3,(H,30,31)(H,26,27,32)/t11-,15+,16-,22+,23+/m1/s1
InChIKeyXVTJOVUNELDWDL-BVJIPAKMSA-N
XLogP3.56
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(4S,4aR,7R,8R,8aS)-2-[(2,6-difluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,4aR,7R,8R,8aS)-2-[(2,6-difluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid?
The IUPAC name of 2-[(4S,4aR,7R,8R,8aS)-2-[(2,6-difluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid (CID 11883055) is 2-[(4S,4aR,7R,8R,8aS)-2-[(2,6-difluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S,4aR,7R,8R,8aS)-2-[(2,6-difluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid?
The canonical SMILES for 2-[(4S,4aR,7R,8R,8aS)-2-[(2,6-difluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid is C[C@]1(CO)[C@H]2Cc3sc(NC(=O)c4c(F)cccc4F)nc3[C@@H](CC(=O)O)[C@]2(C)CC[C@H]1O.
What is the InChIKey of 2-[(4S,4aR,7R,8R,8aS)-2-[(2,6-difluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid?
The InChIKey is XVTJOVUNELDWDL-BVJIPAKMSA-N. The full InChI is InChI=1S/C23H26F2N2O5S/c1-22-7-6-16(29)23(2,10-28)15(22)9-14-19(11(22)8-17(30)31)26-21(33-14)27-20(32)18-12(24)4-3-5-13(18)25/h3-5,11,15-16,28-29H,6-10H2,1-2H3,(H,30,31)(H,26,27,32)/t11-,15+,16-,22+,23+/m1/s1.
What are the key properties of 2-[(4S,4aR,7R,8R,8aS)-2-[(2,6-difluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid?
2-[(4S,4aR,7R,8R,8aS)-2-[(2,6-difluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid has a molecular weight of 480.53 g/mol, XLogP of 3.56, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,4aR,7R,8R,8aS)-2-[(2,6-difluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid is sourced from PubChem (CID 11883055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).