(3E)-5-methoxy-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one

C24H21N3O2S — CID 70686550

IUPAC(3E)-5-methoxy-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one
SMILESCOc1ccc2c(c1)/C(=C\c1c(-c3ccc(C)cc3)nc3sc(C)cn13)C(=O)N2C
InChIInChI=1S/C24H21N3O2S/c1-14-5-7-16(8-6-14)22-21(27-13-15(2)30-24(27)25-22)12-19-18-11-17(29-4)9-10-20(18)26(3)23(19)28/h5-13H,1-4H3/b19-12+
InChIKeyOBEQQONVONVKGX-XDHOZWIPSA-N
MW415.52 g/mol
LogP5.21
Rot. Bonds3

About (3E)-5-methoxy-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one

(3E)-5-methoxy-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one (PubChem CID 70686550) has the molecular formula C24H21N3O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is (3E)-5-methoxy-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one.

Molecular Properties

Compound Name(3E)-5-methoxy-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one
PubChem CID70686550
Molecular FormulaC24H21N3O2S
Molecular Weight415.52 g/mol
Exact Mass415.14
IUPAC Name(3E)-5-methoxy-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one
SMILESCOc1ccc2c(c1)/C(=C\c1c(-c3ccc(C)cc3)nc3sc(C)cn13)C(=O)N2C
InChIInChI=1S/C24H21N3O2S/c1-14-5-7-16(8-6-14)22-21(27-13-15(2)30-24(27)25-22)12-19-18-11-17(29-4)9-10-20(18)26(3)23(19)28/h5-13H,1-4H3/b19-12+
InChIKeyOBEQQONVONVKGX-XDHOZWIPSA-N
XLogP5.21
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.52
LogP ≤ 55.21
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 (3E)-5-methoxy-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one?
The IUPAC name of (3E)-5-methoxy-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one (CID 70686550) is (3E)-5-methoxy-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one.
What is the SMILES notation for (3E)-5-methoxy-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one?
The canonical SMILES for (3E)-5-methoxy-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one is COc1ccc2c(c1)/C(=C\c1c(-c3ccc(C)cc3)nc3sc(C)cn13)C(=O)N2C.
What is the InChIKey of (3E)-5-methoxy-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one?
The InChIKey is OBEQQONVONVKGX-XDHOZWIPSA-N. The full InChI is InChI=1S/C24H21N3O2S/c1-14-5-7-16(8-6-14)22-21(27-13-15(2)30-24(27)25-22)12-19-18-11-17(29-4)9-10-20(18)26(3)23(19)28/h5-13H,1-4H3/b19-12+.
What are the key properties of (3E)-5-methoxy-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one?
(3E)-5-methoxy-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one has a molecular weight of 415.52 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methoxy-1-methyl-3-[[2-methyl-6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylidene]indol-2-one is sourced from PubChem (CID 70686550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).