(2S)-2-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H32F2N2O5S — CID 71003636

IUPAC(2S)-2-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2c(sc(=O)n2Cc2ccc(C(C)(F)F)cc2)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C34H32F2N2O5S/c1-18-16-23-30(44-32(41)38(23)17-19-6-8-21(9-7-19)34(5,35)36)27(25(18)29(31(39)40)43-33(2,3)4)22-10-11-24-26-20(13-15-42-24)12-14-37-28(22)26/h6-12,14,16,29H,13,15,17H2,1-5H3,(H,39,40)/t29-/m0/s1
InChIKeyBVDZYCQOURQMNK-LJAQVGFWSA-N
MW618.70 g/mol
LogP7.62
Rot. Bonds7

About (2S)-2-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71003636) has the molecular formula C34H32F2N2O5S and a molecular weight of 618.70 g/mol. Its IUPAC name is (2S)-2-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71003636
Molecular FormulaC34H32F2N2O5S
Molecular Weight618.70 g/mol
Exact Mass618.20
IUPAC Name(2S)-2-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2c(sc(=O)n2Cc2ccc(C(C)(F)F)cc2)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C34H32F2N2O5S/c1-18-16-23-30(44-32(41)38(23)17-19-6-8-21(9-7-19)34(5,35)36)27(25(18)29(31(39)40)43-33(2,3)4)22-10-11-24-26-20(13-15-42-24)12-14-37-28(22)26/h6-12,14,16,29H,13,15,17H2,1-5H3,(H,39,40)/t29-/m0/s1
InChIKeyBVDZYCQOURQMNK-LJAQVGFWSA-N
XLogP7.62
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71003636) is (2S)-2-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2c(sc(=O)n2Cc2ccc(C(C)(F)F)cc2)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is BVDZYCQOURQMNK-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H32F2N2O5S/c1-18-16-23-30(44-32(41)38(23)17-19-6-8-21(9-7-19)34(5,35)36)27(25(18)29(31(39)40)43-33(2,3)4)22-10-11-24-26-20(13-15-42-24)12-14-37-28(22)26/h6-12,14,16,29H,13,15,17H2,1-5H3,(H,39,40)/t29-/m0/s1.
What are the key properties of (2S)-2-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 618.70 g/mol, XLogP of 7.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[[4-(1,1-difluoroethyl)phenyl]methyl]-5-methyl-7-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxo-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71003636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).