(3E)-3-[(6-chloro-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1H-indol-2-one

C16H12ClN3O2S — CID 5471421

IUPAC(3E)-3-[(6-chloro-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1H-indol-2-one
SMILESCOc1ccc2c(c1)/C(=C\c1c(Cl)nc3sc(C)cn13)C(=O)N2
InChIInChI=1S/C16H12ClN3O2S/c1-8-7-20-13(14(17)19-16(20)23-8)6-11-10-5-9(22-2)3-4-12(10)18-15(11)21/h3-7H,1-2H3,(H,18,21)/b11-6+
InChIKeyNWKUSGLWXLQPKG-IZZDOVSWSA-N
MW345.81 g/mol
LogP3.86
Rot. Bonds2

About (3E)-3-[(6-chloro-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1H-indol-2-one

(3E)-3-[(6-chloro-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1H-indol-2-one (PubChem CID 5471421) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is (3E)-3-[(6-chloro-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(6-chloro-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1H-indol-2-one
PubChem CID5471421
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC Name(3E)-3-[(6-chloro-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1H-indol-2-one
SMILESCOc1ccc2c(c1)/C(=C\c1c(Cl)nc3sc(C)cn13)C(=O)N2
InChIInChI=1S/C16H12ClN3O2S/c1-8-7-20-13(14(17)19-16(20)23-8)6-11-10-5-9(22-2)3-4-12(10)18-15(11)21/h3-7H,1-2H3,(H,18,21)/b11-6+
InChIKeyNWKUSGLWXLQPKG-IZZDOVSWSA-N
XLogP3.86
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(6-chloro-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1H-indol-2-one?
The IUPAC name of (3E)-3-[(6-chloro-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1H-indol-2-one (CID 5471421) is (3E)-3-[(6-chloro-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(6-chloro-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(6-chloro-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1H-indol-2-one is COc1ccc2c(c1)/C(=C\c1c(Cl)nc3sc(C)cn13)C(=O)N2.
What is the InChIKey of (3E)-3-[(6-chloro-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1H-indol-2-one?
The InChIKey is NWKUSGLWXLQPKG-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c1-8-7-20-13(14(17)19-16(20)23-8)6-11-10-5-9(22-2)3-4-12(10)18-15(11)21/h3-7H,1-2H3,(H,18,21)/b11-6+.
What are the key properties of (3E)-3-[(6-chloro-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1H-indol-2-one?
(3E)-3-[(6-chloro-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1H-indol-2-one has a molecular weight of 345.81 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(6-chloro-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-5-methoxy-1H-indol-2-one is sourced from PubChem (CID 5471421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).