5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(methylsulfonimidoyl)phenyl]pyrazole-3-carboxamide;5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;ethyl N-[[4-[[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
C68H56N16O8S5 — CID 158110864
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(methylsulfonimidoyl)phenyl]pyrazole-3-carboxamide;5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;ethyl N-[[4-[[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCCOC(=O)N=S(C)(=O)c1ccc(NC(=O)c2cc(-c3ccc4ncsc4c3)n(-c3cccc(C)n3)n2)cc1.Cc1cccc(-n2nc(C(=O)O)cc2-c2ccc3ncsc3c2)n1.[H]N=S(C)(=O)c1ccc(NC(=O)c2cc(-c3ccc4ncsc4c3)n(-c3cccc(C)n3)n2)cc1
InChIInChI=1S/C27H24N6O4S2.C24H20N6O2S2.C17H12N4O2S/c1-4-37-27(35)32-39(3,36)20-11-9-19(10-12-20)30-26(34)22-15-23(18-8-13-21-24(14-18)38-16-28-21)33(31-22)25-7-5-6-17(2)29-25;1-15-4-3-5-23(27-15)30-21(16-6-11-19-22(12-16)33-14-26-19)13-20(29-30)24(31)28-17-7-9-18(10-8-17)34(2,25)32;1-10-3-2-4-16(19-10)21-14(8-13(20-21)17(22)23)11-5-6-12-15(7-11)24-9-18-12/h5-16H,4H2,1-3H3,(H,30,34);3-14,25H,1-2H3,(H,28,31);2-9H,1H3,(H,22,23)
InChIKeyFQKKLFPHCOQVMS-UHFFFAOYSA-N
MW1385.63 g/mol
LogP14.41
Rot. Bonds14
About 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(methylsulfonimidoyl)phenyl]pyrazole-3-carboxamide;5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;ethyl N-[[4-[[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate
5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(methylsulfonimidoyl)phenyl]pyrazole-3-carboxamide;5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;ethyl N-[[4-[[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 158110864) has the molecular formula C68H56N16O8S5 and a molecular weight of 1385.63 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(methylsulfonimidoyl)phenyl]pyrazole-3-carboxamide;5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;ethyl N-[[4-[[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.
Molecular Properties
| Compound Name | 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(methylsulfonimidoyl)phenyl]pyrazole-3-carboxamide;5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;ethyl N-[[4-[[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate |
|---|---|
| PubChem CID | 158110864 |
| Molecular Formula | C68H56N16O8S5 |
| Molecular Weight | 1385.63 g/mol |
| Exact Mass | 1384.31 |
| IUPAC Name | 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(methylsulfonimidoyl)phenyl]pyrazole-3-carboxamide;5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;ethyl N-[[4-[[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate |
| SMILES | CCOC(=O)N=S(C)(=O)c1ccc(NC(=O)c2cc(-c3ccc4ncsc4c3)n(-c3cccc(C)n3)n2)cc1.Cc1cccc(-n2nc(C(=O)O)cc2-c2ccc3ncsc3c2)n1.[H]N=S(C)(=O)c1ccc(NC(=O)c2cc(-c3ccc4ncsc4c3)n(-c3cccc(C)n3)n2)cc1 |
| InChI | InChI=1S/C27H24N6O4S2.C24H20N6O2S2.C17H12N4O2S/c1-4-37-27(35)32-39(3,36)20-11-9-19(10-12-20)30-26(34)22-15-23(18-8-13-21-24(14-18)38-16-28-21)33(31-22)25-7-5-6-17(2)29-25;1-15-4-3-5-23(27-15)30-21(16-6-11-19-22(12-16)33-14-26-19)13-20(29-30)24(31)28-17-7-9-18(10-8-17)34(2,25)32;1-10-3-2-4-16(19-10)21-14(8-13(20-21)17(22)23)11-5-6-12-15(7-11)24-9-18-12/h5-16H,4H2,1-3H3,(H,30,34);3-14,25H,1-2H3,(H,28,31);2-9H,1H3,(H,22,23) |
| InChIKey | FQKKLFPHCOQVMS-UHFFFAOYSA-N |
| XLogP | 14.41 |
| TPSA | 322.95 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 97 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1385.63 |
| LogP ≤ 5 | 14.41 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 23 |
Frequently Asked Questions
What is the IUPAC name of 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(methylsulfonimidoyl)phenyl]pyrazole-3-carboxamide;5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;ethyl N-[[4-[[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(methylsulfonimidoyl)phenyl]pyrazole-3-carboxamide;5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;ethyl N-[[4-[[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate (CID 158110864) is 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(methylsulfonimidoyl)phenyl]pyrazole-3-carboxamide;5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;ethyl N-[[4-[[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(methylsulfonimidoyl)phenyl]pyrazole-3-carboxamide;5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;ethyl N-[[4-[[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(methylsulfonimidoyl)phenyl]pyrazole-3-carboxamide;5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;ethyl N-[[4-[[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is CCOC(=O)N=S(C)(=O)c1ccc(NC(=O)c2cc(-c3ccc4ncsc4c3)n(-c3cccc(C)n3)n2)cc1.Cc1cccc(-n2nc(C(=O)O)cc2-c2ccc3ncsc3c2)n1.[H]N=S(C)(=O)c1ccc(NC(=O)c2cc(-c3ccc4ncsc4c3)n(-c3cccc(C)n3)n2)cc1.
What is the InChIKey of 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(methylsulfonimidoyl)phenyl]pyrazole-3-carboxamide;5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;ethyl N-[[4-[[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is FQKKLFPHCOQVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O4S2.C24H20N6O2S2.C17H12N4O2S/c1-4-37-27(35)32-39(3,36)20-11-9-19(10-12-20)30-26(34)22-15-23(18-8-13-21-24(14-18)38-16-28-21)33(31-22)25-7-5-6-17(2)29-25;1-15-4-3-5-23(27-15)30-21(16-6-11-19-22(12-16)33-14-26-19)13-20(29-30)24(31)28-17-7-9-18(10-8-17)34(2,25)32;1-10-3-2-4-16(19-10)21-14(8-13(20-21)17(22)23)11-5-6-12-15(7-11)24-9-18-12/h5-16H,4H2,1-3H3,(H,30,34);3-14,25H,1-2H3,(H,28,31);2-9H,1H3,(H,22,23).
What are the key properties of 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(methylsulfonimidoyl)phenyl]pyrazole-3-carboxamide;5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;ethyl N-[[4-[[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate?
5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(methylsulfonimidoyl)phenyl]pyrazole-3-carboxamide;5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;ethyl N-[[4-[[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 1385.63 g/mol, XLogP of 14.41, 14 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)-N-[4-(methylsulfonimidoyl)phenyl]pyrazole-3-carboxamide;5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;ethyl N-[[4-[[5-(1,3-benzothiazol-6-yl)-1-(6-methyl-2-pyridinyl)pyrazole-3-carbonyl]amino]phenyl]-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 158110864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158110864 — identifiers, structure, computed properties (public domain)
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