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

C23H27FN2O5S — CID 11883065

IUPAC2-[(4S,4aR,7R,8R,8aS)-2-[(4-fluorobenzoyl)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)c4ccc(F)cc4)nc3[C@@H](CC(=O)O)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C23H27FN2O5S/c1-22-8-7-17(28)23(2,11-27)16(22)10-15-19(14(22)9-18(29)30)25-21(32-15)26-20(31)12-3-5-13(24)6-4-12/h3-6,14,16-17,27-28H,7-11H2,1-2H3,(H,29,30)(H,25,26,31)/t14-,16+,17-,22+,23+/m1/s1
InChIKeyDMXGUMDZHNSWJP-CUBWWMDSSA-N
MW462.54 g/mol
LogP3.42
Rot. Bonds5

About 2-[(4S,4aR,7R,8R,8aS)-2-[(4-fluorobenzoyl)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-[(4-fluorobenzoyl)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 11883065) has the molecular formula C23H27FN2O5S and a molecular weight of 462.54 g/mol. Its IUPAC name is 2-[(4S,4aR,7R,8R,8aS)-2-[(4-fluorobenzoyl)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-[(4-fluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid
PubChem CID11883065
Molecular FormulaC23H27FN2O5S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC Name2-[(4S,4aR,7R,8R,8aS)-2-[(4-fluorobenzoyl)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)c4ccc(F)cc4)nc3[C@@H](CC(=O)O)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C23H27FN2O5S/c1-22-8-7-17(28)23(2,11-27)16(22)10-15-19(14(22)9-18(29)30)25-21(32-15)26-20(31)12-3-5-13(24)6-4-12/h3-6,14,16-17,27-28H,7-11H2,1-2H3,(H,29,30)(H,25,26,31)/t14-,16+,17-,22+,23+/m1/s1
InChIKeyDMXGUMDZHNSWJP-CUBWWMDSSA-N
XLogP3.42
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.54
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[(4S,4aR,7R,8R,8aS)-2-[(4-fluorobenzoyl)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-[(4-fluorobenzoyl)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-[(4-fluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid (CID 11883065) is 2-[(4S,4aR,7R,8R,8aS)-2-[(4-fluorobenzoyl)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-[(4-fluorobenzoyl)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-[(4-fluorobenzoyl)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)c4ccc(F)cc4)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-[(4-fluorobenzoyl)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 DMXGUMDZHNSWJP-CUBWWMDSSA-N. The full InChI is InChI=1S/C23H27FN2O5S/c1-22-8-7-17(28)23(2,11-27)16(22)10-15-19(14(22)9-18(29)30)25-21(32-15)26-20(31)12-3-5-13(24)6-4-12/h3-6,14,16-17,27-28H,7-11H2,1-2H3,(H,29,30)(H,25,26,31)/t14-,16+,17-,22+,23+/m1/s1.
What are the key properties of 2-[(4S,4aR,7R,8R,8aS)-2-[(4-fluorobenzoyl)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-[(4-fluorobenzoyl)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 462.54 g/mol, XLogP of 3.42, 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-[(4-fluorobenzoyl)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 11883065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).