5-bromo-3-[(2E)-3-cyclohexyl-4-hydroxy-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazol-5-yl]indol-2-one

C23H21BrN4O2S — CID 135711483

IUPAC5-bromo-3-[(2E)-3-cyclohexyl-4-hydroxy-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazol-5-yl]indol-2-one
SMILESCc1cccc(/N=c2/sc(C3=c4cc(Br)ccc4=NC3=O)c(O)n2C2CCCCC2)n1
InChIInChI=1S/C23H21BrN4O2S/c1-13-6-5-9-18(25-13)27-23-28(15-7-3-2-4-8-15)22(30)20(31-23)19-16-12-14(24)10-11-17(16)26-21(19)29/h5-6,9-12,15,30H,2-4,7-8H2,1H3/b27-23+
InChIKeyUVVUYEKPWKRNDN-SLEBQGDGSA-N
MW497.42 g/mol
LogP3.82
Rot. Bonds3

About 5-bromo-3-[(2E)-3-cyclohexyl-4-hydroxy-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazol-5-yl]indol-2-one

5-bromo-3-[(2E)-3-cyclohexyl-4-hydroxy-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazol-5-yl]indol-2-one (PubChem CID 135711483) has the molecular formula C23H21BrN4O2S and a molecular weight of 497.42 g/mol. Its IUPAC name is 5-bromo-3-[(2E)-3-cyclohexyl-4-hydroxy-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazol-5-yl]indol-2-one.

Molecular Properties

Compound Name5-bromo-3-[(2E)-3-cyclohexyl-4-hydroxy-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazol-5-yl]indol-2-one
PubChem CID135711483
Molecular FormulaC23H21BrN4O2S
Molecular Weight497.42 g/mol
Exact Mass496.06
IUPAC Name5-bromo-3-[(2E)-3-cyclohexyl-4-hydroxy-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazol-5-yl]indol-2-one
SMILESCc1cccc(/N=c2/sc(C3=c4cc(Br)ccc4=NC3=O)c(O)n2C2CCCCC2)n1
InChIInChI=1S/C23H21BrN4O2S/c1-13-6-5-9-18(25-13)27-23-28(15-7-3-2-4-8-15)22(30)20(31-23)19-16-12-14(24)10-11-17(16)26-21(19)29/h5-6,9-12,15,30H,2-4,7-8H2,1H3/b27-23+
InChIKeyUVVUYEKPWKRNDN-SLEBQGDGSA-N
XLogP3.82
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(2E)-3-cyclohexyl-4-hydroxy-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazol-5-yl]indol-2-one?
The IUPAC name of 5-bromo-3-[(2E)-3-cyclohexyl-4-hydroxy-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazol-5-yl]indol-2-one (CID 135711483) is 5-bromo-3-[(2E)-3-cyclohexyl-4-hydroxy-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazol-5-yl]indol-2-one.
What is the SMILES notation for 5-bromo-3-[(2E)-3-cyclohexyl-4-hydroxy-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazol-5-yl]indol-2-one?
The canonical SMILES for 5-bromo-3-[(2E)-3-cyclohexyl-4-hydroxy-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazol-5-yl]indol-2-one is Cc1cccc(/N=c2/sc(C3=c4cc(Br)ccc4=NC3=O)c(O)n2C2CCCCC2)n1.
What is the InChIKey of 5-bromo-3-[(2E)-3-cyclohexyl-4-hydroxy-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazol-5-yl]indol-2-one?
The InChIKey is UVVUYEKPWKRNDN-SLEBQGDGSA-N. The full InChI is InChI=1S/C23H21BrN4O2S/c1-13-6-5-9-18(25-13)27-23-28(15-7-3-2-4-8-15)22(30)20(31-23)19-16-12-14(24)10-11-17(16)26-21(19)29/h5-6,9-12,15,30H,2-4,7-8H2,1H3/b27-23+.
What are the key properties of 5-bromo-3-[(2E)-3-cyclohexyl-4-hydroxy-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazol-5-yl]indol-2-one?
5-bromo-3-[(2E)-3-cyclohexyl-4-hydroxy-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazol-5-yl]indol-2-one has a molecular weight of 497.42 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(2E)-3-cyclohexyl-4-hydroxy-2-[(6-methyl-2-pyridinyl)imino]-1,3-thiazol-5-yl]indol-2-one is sourced from PubChem (CID 135711483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).