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

C30H26N4O5S — CID 87373966

IUPACmethyl 6-[3-[[3-(1-cyanopropyl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate
SMILESCCC(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3C(=O)OC)c2)c1
InChIInChI=1S/C30H26N4O5S/c1-3-17(16-31)19-6-4-7-20(14-19)28(36)32-21-8-5-9-22(15-21)39-24-13-12-23-26(25(24)29(37)38-2)40-30(33-23)34-27(35)18-10-11-18/h4-9,12-15,17-18H,3,10-11H2,1-2H3,(H,32,36)(H,33,34,35)
InChIKeyGXMKJHRWUIQQNO-UHFFFAOYSA-N
MW554.63 g/mol
LogP6.49
Rot. Bonds9

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

methyl 6-[3-[[3-(1-cyanopropyl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate (PubChem CID 87373966) has the molecular formula C30H26N4O5S and a molecular weight of 554.63 g/mol. Its IUPAC name is methyl 6-[3-[[3-(1-cyanopropyl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[[3-(1-cyanopropyl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate
PubChem CID87373966
Molecular FormulaC30H26N4O5S
Molecular Weight554.63 g/mol
Exact Mass554.16
IUPAC Namemethyl 6-[3-[[3-(1-cyanopropyl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate
SMILESCCC(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3C(=O)OC)c2)c1
InChIInChI=1S/C30H26N4O5S/c1-3-17(16-31)19-6-4-7-20(14-19)28(36)32-21-8-5-9-22(15-21)39-24-13-12-23-26(25(24)29(37)38-2)40-30(33-23)34-27(35)18-10-11-18/h4-9,12-15,17-18H,3,10-11H2,1-2H3,(H,32,36)(H,33,34,35)
InChIKeyGXMKJHRWUIQQNO-UHFFFAOYSA-N
XLogP6.49
TPSA130.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 6-[3-[[3-(1-cyanopropyl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate with MolForge

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Related Compounds

N-[3-[[7-chloro-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 59454473
3-(2-aminopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-7-(dimethylamino)-1,3-benzothiazol-6-yl]oxy]phenyl]benzamide
CID 87164314
3-[[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 86655380
N-[7-amino-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 88865817
N-[3-[[2-(cyclopropanecarbonylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 59507013
N-[4-chloro-5-[[7-cyano-2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]oxy]-2-fluorophenyl]-3-(trifluoromethoxy)benzamide
CID 59454480
3-(2-cyanopropan-2-yl)-N-[3-[[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl]oxy]phenyl]benzamide
CID 57387077
N-[3-[(2-acetamido-1,3-benzothiazol-6-yl)oxy]phenyl]-3-(2-cyanopropan-2-yl)benzamide
CID 86655392
3-(cyclopropanecarbonylamino)-N-[3-(2-methoxyethoxy)phenyl]benzamide
CID 55879231
3-(cyclopropanecarbonylamino)-N-(3-ethylphenyl)benzamide
CID 32736931
methyl 3-[(3-butan-2-yloxyphenyl)carbamoyl]benzoate
CID 17175369
[3-[[3-(cyclopropanecarbonylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927861

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[[3-(1-cyanopropyl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate?
The IUPAC name of methyl 6-[3-[[3-(1-cyanopropyl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate (CID 87373966) is methyl 6-[3-[[3-(1-cyanopropyl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate.
What is the SMILES notation for methyl 6-[3-[[3-(1-cyanopropyl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate?
The canonical SMILES for methyl 6-[3-[[3-(1-cyanopropyl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate is CCC(C#N)c1cccc(C(=O)Nc2cccc(Oc3ccc4nc(NC(=O)C5CC5)sc4c3C(=O)OC)c2)c1.
What is the InChIKey of methyl 6-[3-[[3-(1-cyanopropyl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate?
The InChIKey is GXMKJHRWUIQQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O5S/c1-3-17(16-31)19-6-4-7-20(14-19)28(36)32-21-8-5-9-22(15-21)39-24-13-12-23-26(25(24)29(37)38-2)40-30(33-23)34-27(35)18-10-11-18/h4-9,12-15,17-18H,3,10-11H2,1-2H3,(H,32,36)(H,33,34,35).
What are the key properties of methyl 6-[3-[[3-(1-cyanopropyl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate?
methyl 6-[3-[[3-(1-cyanopropyl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate has a molecular weight of 554.63 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[[3-(1-cyanopropyl)benzoyl]amino]phenoxy]-2-(cyclopropanecarbonylamino)-1,3-benzothiazole-7-carboxylate is sourced from PubChem (CID 87373966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).