methyl 4-[(E)-3-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate

C24H24N4O4S — CID 108743760

IUPACmethyl 4-[(E)-3-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2nc3ccc(C(=O)N4CCN(C)CC4)cc3s2)cc1
InChIInChI=1S/C24H24N4O4S/c1-27-11-13-28(14-12-27)22(30)18-8-9-19-20(15-18)33-24(25-19)26-21(29)10-5-16-3-6-17(7-4-16)23(31)32-2/h3-10,15H,11-14H2,1-2H3,(H,25,26,29)/b10-5+
InChIKeyRJLZHVKIOBTGAB-BJMVGYQFSA-N
MW464.55 g/mol
LogP3.12
Rot. Bonds5

About methyl 4-[(E)-3-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate (PubChem CID 108743760) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is methyl 4-[(E)-3-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate
PubChem CID108743760
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Namemethyl 4-[(E)-3-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2nc3ccc(C(=O)N4CCN(C)CC4)cc3s2)cc1
InChIInChI=1S/C24H24N4O4S/c1-27-11-13-28(14-12-27)22(30)18-8-9-19-20(15-18)33-24(25-19)26-21(29)10-5-16-3-6-17(7-4-16)23(31)32-2/h3-10,15H,11-14H2,1-2H3,(H,25,26,29)/b10-5+
InChIKeyRJLZHVKIOBTGAB-BJMVGYQFSA-N
XLogP3.12
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate with MolForge

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Related Compounds

(E)-3-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766141
(E)-3-(3,4-dichlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766143
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766149
(E)-3-(3-chlorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]prop-2-enamide
CID 108766130
methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate
CID 4615368
methyl 4-[[6-(piperidine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamoyl]benzoate
CID 1136431
prop-2-enyl N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]carbamate
CID 108743817
1-ethyl-3-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]thiourea
CID 108783383
1-acetyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]piperidine-4-carboxamide
CID 108743838
2-(4-fluorophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108766099
2-(4-bromophenyl)-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108743866
2-cyclohexyl-N-[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]acetamide
CID 108766079

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate (CID 108743760) is methyl 4-[(E)-3-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)Nc2nc3ccc(C(=O)N4CCN(C)CC4)cc3s2)cc1.
What is the InChIKey of methyl 4-[(E)-3-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is RJLZHVKIOBTGAB-BJMVGYQFSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-27-11-13-28(14-12-27)22(30)18-8-9-19-20(15-18)33-24(25-19)26-21(29)10-5-16-3-6-17(7-4-16)23(31)32-2/h3-10,15H,11-14H2,1-2H3,(H,25,26,29)/b10-5+.
What are the key properties of methyl 4-[(E)-3-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 464.55 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 108743760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).