methyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate

C18H18N2O3S — CID 8749309

IUPACmethyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C18H18N2O3S/c1-23-17(22)13-9-6-12(7-10-13)8-11-16(21)20-18-19-14-4-2-3-5-15(14)24-18/h6-11H,2-5H2,1H3,(H,19,20,21)/b11-8+
InChIKeyCWDNICCCMVOWJU-DHZHZOJOSA-N
MW342.42 g/mol
LogP3.46
Rot. Bonds4

About methyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate

methyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate (PubChem CID 8749309) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate
PubChem CID8749309
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Namemethyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2nc3c(s2)CCCC3)cc1
InChIInChI=1S/C18H18N2O3S/c1-23-17(22)13-9-6-12(7-10-13)8-11-16(21)20-18-19-14-4-2-3-5-15(14)24-18/h6-11H,2-5H2,1H3,(H,19,20,21)/b11-8+
InChIKeyCWDNICCCMVOWJU-DHZHZOJOSA-N
XLogP3.46
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate with MolForge

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Related Compounds

(E)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 47119070
(E)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 84559893
(E)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6299348
methyl 4-[(E)-3-[[5-(3-methylbutanoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]amino]-3-oxoprop-1-enyl]benzoate
CID 108725511
3-[4-[(4-methylphenyl)methoxy]phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 5077526
3-(3,4-diethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 3568930
3-(4-ethoxy-3-methoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 3350195
3-(3-bromo-4,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 4069905
(E)-3-(2,5-dimethoxyphenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 7909327
methyl 4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoylamino)ethyl]benzoate
CID 112825063
methyl 4-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylsulfamoyl)benzoate
CID 95907167
(E)-3-(5-methylfuran-2-yl)-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)prop-2-enamide
CID 26158066

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate (CID 8749309) is methyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)Nc2nc3c(s2)CCCC3)cc1.
What is the InChIKey of methyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate?
The InChIKey is CWDNICCCMVOWJU-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-23-17(22)13-9-6-12(7-10-13)8-11-16(21)20-18-19-14-4-2-3-5-15(14)24-18/h6-11H,2-5H2,1H3,(H,19,20,21)/b11-8+.
What are the key properties of methyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate?
methyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate has a molecular weight of 342.42 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)prop-1-enyl]benzoate is sourced from PubChem (CID 8749309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).