(2S)-2-[2-[bis(2-fluoroethyl)amino]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H31F2N3O4S — CID 147630738

About (2S)-2-[2-[bis(2-fluoroethyl)amino]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-[bis(2-fluoroethyl)amino]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 147630738) has the molecular formula C29H31F2N3O4S and a molecular weight of 555.65 g/mol. Its IUPAC name is (2S)-2-[2-[bis(2-fluoroethyl)amino]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[bis(2-fluoroethyl)amino]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 147630738
• Molecular Formula: C29H31F2N3O4S
• Molecular Weight: 555.65 g/mol
• Exact Mass: 555.20
• IUPAC Name: (2S)-2-[2-[bis(2-fluoroethyl)amino]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(N(CCF)CCF)sc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C29H31F2N3O4S/c1-16-15-19-26(39-28(33-19)34(12-9-30)13-10-31)23(21(16)25(27(35)36)38-29(2,3)4)18-5-6-20-22-17(8-14-37-20)7-11-32-24(18)22/h5-7,11,15,25H,8-10,12-14H2,1-4H3,(H,35,36)/t25-/m0/s1
• InChIKey: GFQVMYSWYTZCSY-VWLOTQADSA-N
• XLogP: 6.44
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.65
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[bis(2-fluoroethyl)amino]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[2-[bis(2-fluoroethyl)amino]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 147630738) is (2S)-2-[2-[bis(2-fluoroethyl)amino]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[2-[bis(2-fluoroethyl)amino]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[2-[bis(2-fluoroethyl)amino]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(N(CCF)CCF)sc2c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[2-[bis(2-fluoroethyl)amino]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is GFQVMYSWYTZCSY-VWLOTQADSA-N. The full InChI is InChI=1S/C29H31F2N3O4S/c1-16-15-19-26(39-28(33-19)34(12-9-30)13-10-31)23(21(16)25(27(35)36)38-29(2,3)4)18-5-6-20-22-17(8-14-37-20)7-11-32-24(18)22/h5-7,11,15,25H,8-10,12-14H2,1-4H3,(H,35,36)/t25-/m0/s1.

What are the key properties of (2S)-2-[2-[bis(2-fluoroethyl)amino]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[2-[bis(2-fluoroethyl)amino]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 555.65 g/mol, XLogP of 6.44, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[bis(2-fluoroethyl)amino]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 147630738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).