methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate

C18H14N2O3S — CID 4615368

IUPACmethyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)C=Cc3ccccc3)sc2c1
InChIInChI=1S/C18H14N2O3S/c1-23-17(22)13-8-9-14-15(11-13)24-18(19-14)20-16(21)10-7-12-5-3-2-4-6-12/h2-11H,1H3,(H,19,20,21)
InChIKeyGDDRSPGVXXFLQS-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.73
Rot. Bonds4

About methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate

methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate (PubChem CID 4615368) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate
PubChem CID4615368
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Namemethyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(NC(=O)C=Cc3ccccc3)sc2c1
InChIInChI=1S/C18H14N2O3S/c1-23-17(22)13-8-9-14-15(11-13)24-18(19-14)20-16(21)10-7-12-5-3-2-4-6-12/h2-11H,1H3,(H,19,20,21)
InChIKeyGDDRSPGVXXFLQS-UHFFFAOYSA-N
XLogP3.73
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.73
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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Related Compounds

(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 53268886
methyl 4-[(E)-3-[[6-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]amino]-3-oxoprop-1-enyl]benzoate
CID 108743760
3-(4-methylphenyl)-N-(6-phenoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 5134590
methyl 2-(naphthalene-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 4229260
(E)-N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 7733353
methyl 2-(2-methylpropanoylamino)-1,3-benzothiazole-6-carboxylate
CID 4118650
(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108767875
methyl 3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 732141
methyl 2-(4-phenylsulfanylbutanoylamino)-1,3-benzothiazole-6-carboxylate
CID 41085873
methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080649
methyl 2-[(4-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17128807
methyl 2-[[(E)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 17128869

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate (CID 4615368) is methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate is COC(=O)c1ccc2nc(NC(=O)C=Cc3ccccc3)sc2c1.
What is the InChIKey of methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate?
The InChIKey is GDDRSPGVXXFLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-23-17(22)13-8-9-14-15(11-13)24-18(19-14)20-16(21)10-7-12-5-3-2-4-6-12/h2-11H,1H3,(H,19,20,21).
What are the key properties of methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate?
methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate has a molecular weight of 338.39 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-phenylprop-2-enoylamino)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4615368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).