methyl 2-[[(E)-3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)prop-2-enoyl]amino]benzoate

C21H17N3O4S — CID 59030788

IUPACmethyl 2-[[(E)-3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C=C/c1cn2c(n1)sc1cc(OC)ccc12
InChIInChI=1S/C21H17N3O4S/c1-27-14-8-9-17-18(11-14)29-21-22-13(12-24(17)21)7-10-19(25)23-16-6-4-3-5-15(16)20(26)28-2/h3-12H,1-2H3,(H,23,25)/b10-7+
InChIKeyHCSUTHQPIKNESR-JXMROGBWSA-N
MW407.45 g/mol
LogP4.00
Rot. Bonds5

About methyl 2-[[(E)-3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)prop-2-enoyl]amino]benzoate

methyl 2-[[(E)-3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)prop-2-enoyl]amino]benzoate (PubChem CID 59030788) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)prop-2-enoyl]amino]benzoate
PubChem CID59030788
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Namemethyl 2-[[(E)-3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)/C=C/c1cn2c(n1)sc1cc(OC)ccc12
InChIInChI=1S/C21H17N3O4S/c1-27-14-8-9-17-18(11-14)29-21-22-13(12-24(17)21)7-10-19(25)23-16-6-4-3-5-15(16)20(26)28-2/h3-12H,1-2H3,(H,23,25)/b10-7+
InChIKeyHCSUTHQPIKNESR-JXMROGBWSA-N
XLogP4.00
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 51002649
(3E)-5-methoxy-3-[(6-pyridin-2-ylimidazo[2,1-b][1,3]thiazol-5-yl)methylidene]-1H-indol-2-one
CID 56963903
N-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-7-carboxamide
CID 16018389
N-cyclohexyl-2-(3-methoxyphenyl)imidazo[2,1-b][1,3]benzothiazole-7-carboxamide
CID 16018510
6-Methoxy-2-phenylimidazo[2,1-b][1,3]benzothiazole
CID 657882
N-(3-(imidazo[2,1-b]thiazol-6-yl)phenyl)-2-methoxybenzamide
CID 752438
3-(7-methylimidazo[2,1-b][1,3]benzothiazol-2-yl)-2H-chromen-2-one
CID 767334
2-[3-(7-Hydroxy-benzo[d]imidazo[2,1-b]thiazol-2-yl)-propionylamino]-benzoic acid
CID 11617852
2-[3-(7-Hydroxy-benzo[d]imidazo[2,1-b]thiazol-2-yl)-propionylamino]-cyclopent-1-enecarboxylic acid
CID 15986930
2-[3-(7-Hydroxy-benzo[d]imidazo[2,1-b]thiazol-2-yl)-propionylamino]-cyclohex-1-enecarboxylic acid
CID 15986931

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(E)-3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)prop-2-enoyl]amino]benzoate (CID 59030788) is methyl 2-[[(E)-3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(E)-3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(E)-3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)prop-2-enoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)/C=C/c1cn2c(n1)sc1cc(OC)ccc12.
What is the InChIKey of methyl 2-[[(E)-3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is HCSUTHQPIKNESR-JXMROGBWSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-27-14-8-9-17-18(11-14)29-21-22-13(12-24(17)21)7-10-19(25)23-16-6-4-3-5-15(16)20(26)28-2/h3-12H,1-2H3,(H,23,25)/b10-7+.
What are the key properties of methyl 2-[[(E)-3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)prop-2-enoyl]amino]benzoate?
methyl 2-[[(E)-3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 407.45 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 59030788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).