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

C28H26ClN5O3S — CID 66636220

IUPAC5-(4-chlorophenyl)-3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one
SMILESO=C1Nc2ccc(CN3N=C(c4ccc(Cl)cc4)CSC3=O)cc2/C1=C/c1cc(CN2CCOCC2)c[nH]1
InChIInChI=1S/C28H26ClN5O3S/c29-21-4-2-20(3-5-21)26-17-38-28(36)34(32-26)16-18-1-6-25-23(12-18)24(27(35)31-25)13-22-11-19(14-30-22)15-33-7-9-37-10-8-33/h1-6,11-14,30H,7-10,15-17H2,(H,31,35)/b24-13-
InChIKeySFEQNXQVSWHYTC-CFRMEGHHSA-N
MW548.07 g/mol
LogP5.07
Rot. Bonds6

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

5-(4-chlorophenyl)-3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one (PubChem CID 66636220) has the molecular formula C28H26ClN5O3S and a molecular weight of 548.07 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one
PubChem CID66636220
Molecular FormulaC28H26ClN5O3S
Molecular Weight548.07 g/mol
Exact Mass547.14
IUPAC Name5-(4-chlorophenyl)-3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one
SMILESO=C1Nc2ccc(CN3N=C(c4ccc(Cl)cc4)CSC3=O)cc2/C1=C/c1cc(CN2CCOCC2)c[nH]1
InChIInChI=1S/C28H26ClN5O3S/c29-21-4-2-20(3-5-21)26-17-38-28(36)34(32-26)16-18-1-6-25-23(12-18)24(27(35)31-25)13-22-11-19(14-30-22)15-33-7-9-37-10-8-33/h1-6,11-14,30H,7-10,15-17H2,(H,31,35)/b24-13-
InChIKeySFEQNXQVSWHYTC-CFRMEGHHSA-N
XLogP5.07
TPSA90.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.07
LogP ≤ 55.07
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-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one?
The IUPAC name of 5-(4-chlorophenyl)-3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one (CID 66636220) is 5-(4-chlorophenyl)-3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one?
The canonical SMILES for 5-(4-chlorophenyl)-3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one is O=C1Nc2ccc(CN3N=C(c4ccc(Cl)cc4)CSC3=O)cc2/C1=C/c1cc(CN2CCOCC2)c[nH]1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one?
The InChIKey is SFEQNXQVSWHYTC-CFRMEGHHSA-N. The full InChI is InChI=1S/C28H26ClN5O3S/c29-21-4-2-20(3-5-21)26-17-38-28(36)34(32-26)16-18-1-6-25-23(12-18)24(27(35)31-25)13-22-11-19(14-30-22)15-33-7-9-37-10-8-33/h1-6,11-14,30H,7-10,15-17H2,(H,31,35)/b24-13-.
What are the key properties of 5-(4-chlorophenyl)-3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one?
5-(4-chlorophenyl)-3-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one has a molecular weight of 548.07 g/mol, XLogP of 5.07, 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-[[(3Z)-3-[[4-(morpholin-4-ylmethyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]methyl]-6H-1,3,4-thiadiazin-2-one is sourced from PubChem (CID 66636220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).