2-(4-methoxyanilino)-5-[(5-methoxy-2-phenylindol-3-ylidene)methyl]-1,3-thiazol-4-ol

C26H21N3O3S — CID 137107291

IUPAC2-(4-methoxyanilino)-5-[(5-methoxy-2-phenylindol-3-ylidene)methyl]-1,3-thiazol-4-ol
SMILESCOc1ccc(Nc2nc(O)c(C=C3C(c4ccccc4)=Nc4ccc(OC)cc43)s2)cc1
InChIInChI=1S/C26H21N3O3S/c1-31-18-10-8-17(9-11-18)27-26-29-25(30)23(33-26)15-21-20-14-19(32-2)12-13-22(20)28-24(21)16-6-4-3-5-7-16/h3-15,30H,1-2H3,(H,27,29)
InChIKeyDVBLVHWROFCNSI-UHFFFAOYSA-N
MW455.54 g/mol
LogP6.28
Rot. Bonds6

About 2-(4-methoxyanilino)-5-[(5-methoxy-2-phenylindol-3-ylidene)methyl]-1,3-thiazol-4-ol

2-(4-methoxyanilino)-5-[(5-methoxy-2-phenylindol-3-ylidene)methyl]-1,3-thiazol-4-ol (PubChem CID 137107291) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-5-[(5-methoxy-2-phenylindol-3-ylidene)methyl]-1,3-thiazol-4-ol.

Molecular Properties

Compound Name2-(4-methoxyanilino)-5-[(5-methoxy-2-phenylindol-3-ylidene)methyl]-1,3-thiazol-4-ol
PubChem CID137107291
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC Name2-(4-methoxyanilino)-5-[(5-methoxy-2-phenylindol-3-ylidene)methyl]-1,3-thiazol-4-ol
SMILESCOc1ccc(Nc2nc(O)c(C=C3C(c4ccccc4)=Nc4ccc(OC)cc43)s2)cc1
InChIInChI=1S/C26H21N3O3S/c1-31-18-10-8-17(9-11-18)27-26-29-25(30)23(33-26)15-21-20-14-19(32-2)12-13-22(20)28-24(21)16-6-4-3-5-7-16/h3-15,30H,1-2H3,(H,27,29)
InChIKeyDVBLVHWROFCNSI-UHFFFAOYSA-N
XLogP6.28
TPSA75.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyanilino)-5-[(5-methoxy-2-phenylindol-3-ylidene)methyl]-1,3-thiazol-4-ol?
The IUPAC name of 2-(4-methoxyanilino)-5-[(5-methoxy-2-phenylindol-3-ylidene)methyl]-1,3-thiazol-4-ol (CID 137107291) is 2-(4-methoxyanilino)-5-[(5-methoxy-2-phenylindol-3-ylidene)methyl]-1,3-thiazol-4-ol.
What is the SMILES notation for 2-(4-methoxyanilino)-5-[(5-methoxy-2-phenylindol-3-ylidene)methyl]-1,3-thiazol-4-ol?
The canonical SMILES for 2-(4-methoxyanilino)-5-[(5-methoxy-2-phenylindol-3-ylidene)methyl]-1,3-thiazol-4-ol is COc1ccc(Nc2nc(O)c(C=C3C(c4ccccc4)=Nc4ccc(OC)cc43)s2)cc1.
What is the InChIKey of 2-(4-methoxyanilino)-5-[(5-methoxy-2-phenylindol-3-ylidene)methyl]-1,3-thiazol-4-ol?
The InChIKey is DVBLVHWROFCNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c1-31-18-10-8-17(9-11-18)27-26-29-25(30)23(33-26)15-21-20-14-19(32-2)12-13-22(20)28-24(21)16-6-4-3-5-7-16/h3-15,30H,1-2H3,(H,27,29).
What are the key properties of 2-(4-methoxyanilino)-5-[(5-methoxy-2-phenylindol-3-ylidene)methyl]-1,3-thiazol-4-ol?
2-(4-methoxyanilino)-5-[(5-methoxy-2-phenylindol-3-ylidene)methyl]-1,3-thiazol-4-ol has a molecular weight of 455.54 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-5-[(5-methoxy-2-phenylindol-3-ylidene)methyl]-1,3-thiazol-4-ol is sourced from PubChem (CID 137107291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).