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

C30H26N4O5S — CID 59454479

IUPACmethyl 6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate
SMILESCOC(=O)c1c(Oc2cccc(NC(=O)c3cccc(C(C)(C)C#N)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIInChI=1S/C30H26N4O5S/c1-30(2,16-31)19-7-4-6-18(14-19)27(36)32-20-8-5-9-21(15-20)39-23-13-12-22-25(24(23)28(37)38-3)40-29(33-22)34-26(35)17-10-11-17/h4-9,12-15,17H,10-11H2,1-3H3,(H,32,36)(H,33,34,35)
InChIKeyUVLIORXAVFYPED-UHFFFAOYSA-N
MW554.63 g/mol
LogP6.28
Rot. Bonds8

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

methyl 6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate (PubChem CID 59454479) has the molecular formula C30H26N4O5S and a molecular weight of 554.63 g/mol. Its IUPAC name is methyl 6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate
PubChem CID59454479
Molecular FormulaC30H26N4O5S
Molecular Weight554.63 g/mol
Exact Mass554.16
IUPAC Namemethyl 6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate
SMILESCOC(=O)c1c(Oc2cccc(NC(=O)c3cccc(C(C)(C)C#N)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
InChIInChI=1S/C30H26N4O5S/c1-30(2,16-31)19-7-4-6-18(14-19)27(36)32-20-8-5-9-21(15-20)39-23-13-12-22-25(24(23)28(37)38-3)40-29(33-22)34-26(35)17-10-11-17/h4-9,12-15,17H,10-11H2,1-3H3,(H,32,36)(H,33,34,35)
InChIKeyUVLIORXAVFYPED-UHFFFAOYSA-N
XLogP6.28
TPSA130.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate?
The IUPAC name of methyl 6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate (CID 59454479) is methyl 6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate.
What is the SMILES notation for methyl 6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate?
The canonical SMILES for methyl 6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate is COC(=O)c1c(Oc2cccc(NC(=O)c3cccc(C(C)(C)C#N)c3)c2)ccc2nc(NC(=O)C3CC3)sc12.
What is the InChIKey of methyl 6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate?
The InChIKey is UVLIORXAVFYPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O5S/c1-30(2,16-31)19-7-4-6-18(14-19)27(36)32-20-8-5-9-21(15-20)39-23-13-12-22-25(24(23)28(37)38-3)40-29(33-22)34-26(35)17-10-11-17/h4-9,12-15,17H,10-11H2,1-3H3,(H,32,36)(H,33,34,35).
What are the key properties of methyl 6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate?
methyl 6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate has a molecular weight of 554.63 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[[3-(2-cyanopropan-2-yl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate is sourced from PubChem (CID 59454479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).