3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-5-propan-2-ylidene-1,3-thiazolidine-2,4-dione

About 3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-5-propan-2-ylidene-1,3-thiazolidine-2,4-dione

3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-5-propan-2-ylidene-1,3-thiazolidine-2,4-dione (PubChem CID 87085701) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-5-propan-2-ylidene-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name	3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-5-propan-2-ylidene-1,3-thiazolidine-2,4-dione
PubChem CID	87085701
Molecular Formula	C25H26N4O4S
Molecular Weight	478.57 g/mol
Exact Mass	478.17
IUPAC Name	3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-5-propan-2-ylidene-1,3-thiazolidine-2,4-dione
SMILES	CC(C)=C1SC(=O)N(Cc2ccc3c(c2)/C(=C/c2cc(CN4CCOCC4)c[nH]2)C(=O)N3)C1=O
InChI	InChI=1S/C25H26N4O4S/c1-15(2)22-24(31)29(25(32)34-22)14-16-3-4-21-19(10-16)20(23(30)27-21)11-18-9-17(12-26-18)13-28-5-7-33-8-6-28/h3-4,9-12,26H,5-8,13-14H2,1-2H3,(H,27,30)/b20-11-
InChIKey	DNERPBHQFMDIOJ-JAIQZWGSSA-N
XLogP	3.83
TPSA	94.74 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-5-propan-2-ylidene-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-5-propan-2-ylidene-1,3-thiazolidine-2,4-dione (CID 87085701) is 3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-5-propan-2-ylidene-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-5-propan-2-ylidene-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-5-propan-2-ylidene-1,3-thiazolidine-2,4-dione is CC(C)=C1SC(=O)N(Cc2ccc3c(c2)/C(=C/c2cc(CN4CCOCC4)c[nH]2)C(=O)N3)C1=O.

What is the InChIKey of 3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-5-propan-2-ylidene-1,3-thiazolidine-2,4-dione?

The InChIKey is DNERPBHQFMDIOJ-JAIQZWGSSA-N. The full InChI is InChI=1S/C25H26N4O4S/c1-15(2)22-24(31)29(25(32)34-22)14-16-3-4-21-19(10-16)20(23(30)27-21)11-18-9-17(12-26-18)13-28-5-7-33-8-6-28/h3-4,9-12,26H,5-8,13-14H2,1-2H3,(H,27,30)/b20-11-.

What are the key properties of 3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-5-propan-2-ylidene-1,3-thiazolidine-2,4-dione?

3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-5-propan-2-ylidene-1,3-thiazolidine-2,4-dione has a molecular weight of 478.57 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-5-propan-2-ylidene-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 87085701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).