6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylic acid

C29H24N4O5S — CID 59454492

IUPAC6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylic acid
SMILESCC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3C(=O)O)c2)c1
InChIInChI=1S/C29H24N4O5S/c1-29(2,15-30)18-6-3-5-17(13-18)26(35)31-19-7-4-8-20(14-19)38-22-12-11-21-24(23(22)27(36)37)39-28(32-21)33-25(34)16-9-10-16/h3-8,11-14,16H,9-10H2,1-2H3,(H,31,35)(H,36,37)(H,32,33,34)
InChIKeyOBHQXHLAFSHRPU-UHFFFAOYSA-N
MW540.60 g/mol
LogP6.19
Rot. Bonds8

About 6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylic acid

6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylic acid (PubChem CID 59454492) has the molecular formula C29H24N4O5S and a molecular weight of 540.60 g/mol. Its IUPAC name is 6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylic acid.

Molecular Properties

Compound Name6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylic acid
PubChem CID59454492
Molecular FormulaC29H24N4O5S
Molecular Weight540.60 g/mol
Exact Mass540.15
IUPAC Name6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylic acid
SMILESCC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3C(=O)O)c2)c1
InChIInChI=1S/C29H24N4O5S/c1-29(2,15-30)18-6-3-5-17(13-18)26(35)31-19-7-4-8-20(14-19)38-22-12-11-21-24(23(22)27(36)37)39-28(32-21)33-25(34)16-9-10-16/h3-8,11-14,16H,9-10H2,1-2H3,(H,31,35)(H,36,37)(H,32,33,34)
InChIKeyOBHQXHLAFSHRPU-UHFFFAOYSA-N
XLogP6.19
TPSA141.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylic acid?
The IUPAC name of 6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylic acid (CID 59454492) is 6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylic acid.
What is the SMILES notation for 6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylic acid?
The canonical SMILES for 6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylic acid is CC(C)(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3C(=O)O)c2)c1.
What is the InChIKey of 6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylic acid?
The InChIKey is OBHQXHLAFSHRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O5S/c1-29(2,15-30)18-6-3-5-17(13-18)26(35)31-19-7-4-8-20(14-19)38-22-12-11-21-24(23(22)27(36)37)39-28(32-21)33-25(34)16-9-10-16/h3-8,11-14,16H,9-10H2,1-2H3,(H,31,35)(H,36,37)(H,32,33,34).
What are the key properties of 6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylic acid?
6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylic acid has a molecular weight of 540.60 g/mol, XLogP of 6.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylic acid is sourced from PubChem (CID 59454492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).