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;hydrochloride

C28H27Cl2N5O3S — CID 66636219

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;hydrochloride
SMILESCl.O=C1Nc2ccc(CN3N=C(c4ccc(Cl)cc4)CSC3=O)cc2/C1=C/c1cc(CN2CCOCC2)c[nH]1
InChIInChI=1S/C28H26ClN5O3S.ClH/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);1H/b24-13-;
InChIKeyKIELUYZMSUJSGC-QFPZOENFSA-N
MW584.53 g/mol
LogP5.49
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;hydrochloride

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;hydrochloride (PubChem CID 66636219) has the molecular formula C28H27Cl2N5O3S and a molecular weight of 584.53 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;hydrochloride.

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;hydrochloride
PubChem CID66636219
Molecular FormulaC28H27Cl2N5O3S
Molecular Weight584.53 g/mol
Exact Mass583.12
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;hydrochloride
SMILESCl.O=C1Nc2ccc(CN3N=C(c4ccc(Cl)cc4)CSC3=O)cc2/C1=C/c1cc(CN2CCOCC2)c[nH]1
InChIInChI=1S/C28H26ClN5O3S.ClH/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);1H/b24-13-;
InChIKeyKIELUYZMSUJSGC-QFPZOENFSA-N
XLogP5.49
TPSA90.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.53
LogP ≤ 55.49
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;hydrochloride?
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;hydrochloride (CID 66636219) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is KIELUYZMSUJSGC-QFPZOENFSA-N. The full InChI is InChI=1S/C28H26ClN5O3S.ClH/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);1H/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;hydrochloride?
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;hydrochloride has a molecular weight of 584.53 g/mol, XLogP of 5.49, 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;hydrochloride is sourced from PubChem (CID 66636219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).