5-(4-chlorophenyl)-3-[[3-[1-[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one

C29H28ClN5O3S — CID 66636363

IUPAC5-(4-chlorophenyl)-3-[[3-[1-[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one
SMILESCC(=C1C(=O)Nc2ccc(CN3N=C(c4ccc(Cl)cc4)CSC3=O)cc21)c1cc(CN2CCOCC2)c[nH]1
InChIInChI=1S/C29H28ClN5O3S/c1-18(25-13-20(14-31-25)15-34-8-10-38-11-9-34)27-23-12-19(2-7-24(23)32-28(27)36)16-35-29(37)39-17-26(33-35)21-3-5-22(30)6-4-21/h2-7,12-14,31H,8-11,15-17H2,1H3,(H,32,36)
InChIKeyJNFXIHSPRQPZFV-UHFFFAOYSA-N
MW562.10 g/mol
LogP5.46
Rot. Bonds6

About 5-(4-chlorophenyl)-3-[[3-[1-[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one

5-(4-chlorophenyl)-3-[[3-[1-[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one (PubChem CID 66636363) has the molecular formula C29H28ClN5O3S and a molecular weight of 562.10 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[[3-[1-[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[[3-[1-[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one
PubChem CID66636363
Molecular FormulaC29H28ClN5O3S
Molecular Weight562.10 g/mol
Exact Mass561.16
IUPAC Name5-(4-chlorophenyl)-3-[[3-[1-[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one
SMILESCC(=C1C(=O)Nc2ccc(CN3N=C(c4ccc(Cl)cc4)CSC3=O)cc21)c1cc(CN2CCOCC2)c[nH]1
InChIInChI=1S/C29H28ClN5O3S/c1-18(25-13-20(14-31-25)15-34-8-10-38-11-9-34)27-23-12-19(2-7-24(23)32-28(27)36)16-35-29(37)39-17-26(33-35)21-3-5-22(30)6-4-21/h2-7,12-14,31H,8-11,15-17H2,1H3,(H,32,36)
InChIKeyJNFXIHSPRQPZFV-UHFFFAOYSA-N
XLogP5.46
TPSA90.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.10
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[[3-[1-[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one?
The IUPAC name of 5-(4-chlorophenyl)-3-[[3-[1-[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one (CID 66636363) is 5-(4-chlorophenyl)-3-[[3-[1-[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[[3-[1-[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one?
The canonical SMILES for 5-(4-chlorophenyl)-3-[[3-[1-[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one is CC(=C1C(=O)Nc2ccc(CN3N=C(c4ccc(Cl)cc4)CSC3=O)cc21)c1cc(CN2CCOCC2)c[nH]1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[[3-[1-[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one?
The InChIKey is JNFXIHSPRQPZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O3S/c1-18(25-13-20(14-31-25)15-34-8-10-38-11-9-34)27-23-12-19(2-7-24(23)32-28(27)36)16-35-29(37)39-17-26(33-35)21-3-5-22(30)6-4-21/h2-7,12-14,31H,8-11,15-17H2,1H3,(H,32,36).
What are the key properties of 5-(4-chlorophenyl)-3-[[3-[1-[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one?
5-(4-chlorophenyl)-3-[[3-[1-[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one has a molecular weight of 562.10 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[[3-[1-[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]ethylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 66636363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).