(2E,5Z)-3-[3-(diethylamino)propyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C29H35N3O5S — CID 53376810

IUPAC(2E,5Z)-3-[3-(diethylamino)propyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCN(CC)CCCn1c(=O)/c(=C/c2cc(OC)c(OC)c(OC)c2)s/c1=C1/C(=O)Nc2ccc(C)cc21
InChIInChI=1S/C29H35N3O5S/c1-7-31(8-2)12-9-13-32-28(34)24(17-19-15-22(35-4)26(37-6)23(16-19)36-5)38-29(32)25-20-14-18(3)10-11-21(20)30-27(25)33/h10-11,14-17H,7-9,12-13H2,1-6H3,(H,30,33)/b24-17-,29-25+
InChIKeyAKXDFTZIFCOQRI-FBUFCJIISA-N
MW537.68 g/mol
LogP2.96
Rot. Bonds10

About (2E,5Z)-3-[3-(diethylamino)propyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(2E,5Z)-3-[3-(diethylamino)propyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 53376810) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is (2E,5Z)-3-[3-(diethylamino)propyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-3-[3-(diethylamino)propyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID53376810
Molecular FormulaC29H35N3O5S
Molecular Weight537.68 g/mol
Exact Mass537.23
IUPAC Name(2E,5Z)-3-[3-(diethylamino)propyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
SMILESCCN(CC)CCCn1c(=O)/c(=C/c2cc(OC)c(OC)c(OC)c2)s/c1=C1/C(=O)Nc2ccc(C)cc21
InChIInChI=1S/C29H35N3O5S/c1-7-31(8-2)12-9-13-32-28(34)24(17-19-15-22(35-4)26(37-6)23(16-19)36-5)38-29(32)25-20-14-18(3)10-11-21(20)30-27(25)33/h10-11,14-17H,7-9,12-13H2,1-6H3,(H,30,33)/b24-17-,29-25+
InChIKeyAKXDFTZIFCOQRI-FBUFCJIISA-N
XLogP2.96
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-3-[3-(diethylamino)propyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-3-[3-(diethylamino)propyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 53376810) is (2E,5Z)-3-[3-(diethylamino)propyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-3-[3-(diethylamino)propyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-3-[3-(diethylamino)propyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is CCN(CC)CCCn1c(=O)/c(=C/c2cc(OC)c(OC)c(OC)c2)s/c1=C1/C(=O)Nc2ccc(C)cc21.
What is the InChIKey of (2E,5Z)-3-[3-(diethylamino)propyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is AKXDFTZIFCOQRI-FBUFCJIISA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-7-31(8-2)12-9-13-32-28(34)24(17-19-15-22(35-4)26(37-6)23(16-19)36-5)38-29(32)25-20-14-18(3)10-11-21(20)30-27(25)33/h10-11,14-17H,7-9,12-13H2,1-6H3,(H,30,33)/b24-17-,29-25+.
What are the key properties of (2E,5Z)-3-[3-(diethylamino)propyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(2E,5Z)-3-[3-(diethylamino)propyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 537.68 g/mol, XLogP of 2.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-3-[3-(diethylamino)propyl]-2-(5-methyl-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 53376810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).