(3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one

C23H21N3O2S — CID 2108016

IUPAC(3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one
SMILESCN1C(=O)/C(=C\c2sc(N3CCOCC3)nc2-c2ccccc2)c2ccccc21
InChIInChI=1S/C23H21N3O2S/c1-25-19-10-6-5-9-17(19)18(22(25)27)15-20-21(16-7-3-2-4-8-16)24-23(29-20)26-11-13-28-14-12-26/h2-10,15H,11-14H2,1H3/b18-15-
InChIKeyXKKPRYVGQQRJDB-SDXDJHTJSA-N
MW403.51 g/mol
LogP4.16
Rot. Bonds3

About (3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one

(3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one (PubChem CID 2108016) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is (3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one.

Molecular Properties

Compound Name(3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one
PubChem CID2108016
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name(3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one
SMILESCN1C(=O)/C(=C\c2sc(N3CCOCC3)nc2-c2ccccc2)c2ccccc21
InChIInChI=1S/C23H21N3O2S/c1-25-19-10-6-5-9-17(19)18(22(25)27)15-20-21(16-7-3-2-4-8-16)24-23(29-20)26-11-13-28-14-12-26/h2-10,15H,11-14H2,1H3/b18-15-
InChIKeyXKKPRYVGQQRJDB-SDXDJHTJSA-N
XLogP4.16
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one?
The IUPAC name of (3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one (CID 2108016) is (3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one.
What is the SMILES notation for (3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one?
The canonical SMILES for (3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one is CN1C(=O)/C(=C\c2sc(N3CCOCC3)nc2-c2ccccc2)c2ccccc21.
What is the InChIKey of (3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one?
The InChIKey is XKKPRYVGQQRJDB-SDXDJHTJSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-25-19-10-6-5-9-17(19)18(22(25)27)15-20-21(16-7-3-2-4-8-16)24-23(29-20)26-11-13-28-14-12-26/h2-10,15H,11-14H2,1H3/b18-15-.
What are the key properties of (3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one?
(3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one has a molecular weight of 403.51 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-methyl-3-[(2-morpholin-4-yl-4-phenyl-1,3-thiazol-5-yl)methylidene]indol-2-one is sourced from PubChem (CID 2108016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).