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

C28H32FN3O5S — CID 53376811

IUPAC(2Z,5Z)-3-[3-(diethylamino)propyl]-2-(5-fluoro-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(F)cc21
InChIInChI=1S/C28H32FN3O5S/c1-6-31(7-2)11-8-12-32-27(34)23(15-17-13-21(35-3)25(37-5)22(14-17)36-4)38-28(32)24-19-16-18(29)9-10-20(19)30-26(24)33/h9-10,13-16H,6-8,11-12H2,1-5H3,(H,30,33)/b23-15-,28-24-
InChIKeyIQVYMFJNYQXJOK-IQGIQZAKSA-N
MW541.65 g/mol
LogP2.79
Rot. Bonds10

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

(2Z,5Z)-3-[3-(diethylamino)propyl]-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 53376811) has the molecular formula C28H32FN3O5S and a molecular weight of 541.65 g/mol. Its IUPAC name is (2Z,5Z)-3-[3-(diethylamino)propyl]-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5Z)-3-[3-(diethylamino)propyl]-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
PubChem CID53376811
Molecular FormulaC28H32FN3O5S
Molecular Weight541.65 g/mol
Exact Mass541.20
IUPAC Name(2Z,5Z)-3-[3-(diethylamino)propyl]-2-(5-fluoro-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(F)cc21
InChIInChI=1S/C28H32FN3O5S/c1-6-31(7-2)11-8-12-32-27(34)23(15-17-13-21(35-3)25(37-5)22(14-17)36-4)38-28(32)24-19-16-18(29)9-10-20(19)30-26(24)33/h9-10,13-16H,6-8,11-12H2,1-5H3,(H,30,33)/b23-15-,28-24-
InChIKeyIQVYMFJNYQXJOK-IQGIQZAKSA-N
XLogP2.79
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-3-[3-(diethylamino)propyl]-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5Z)-3-[3-(diethylamino)propyl]-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 53376811) is (2Z,5Z)-3-[3-(diethylamino)propyl]-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5Z)-3-[3-(diethylamino)propyl]-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5Z)-3-[3-(diethylamino)propyl]-2-(5-fluoro-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(F)cc21.
What is the InChIKey of (2Z,5Z)-3-[3-(diethylamino)propyl]-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is IQVYMFJNYQXJOK-IQGIQZAKSA-N. The full InChI is InChI=1S/C28H32FN3O5S/c1-6-31(7-2)11-8-12-32-27(34)23(15-17-13-21(35-3)25(37-5)22(14-17)36-4)38-28(32)24-19-16-18(29)9-10-20(19)30-26(24)33/h9-10,13-16H,6-8,11-12H2,1-5H3,(H,30,33)/b23-15-,28-24-.
What are the key properties of (2Z,5Z)-3-[3-(diethylamino)propyl]-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?
(2Z,5Z)-3-[3-(diethylamino)propyl]-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 541.65 g/mol, XLogP of 2.79, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-3-[3-(diethylamino)propyl]-2-(5-fluoro-2-oxo-1H-indol-3-ylidene)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 53376811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).