methyl 7-(dimethylamino)-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C16H19N3O3S2 — CID 59967810

IUPACmethyl 7-(dimethylamino)-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(/C=C\c2scnc2C)CSC2C(N(C)C)C(=O)N12
InChIInChI=1S/C16H19N3O3S2/c1-9-11(24-8-17-9)6-5-10-7-23-15-13(18(2)3)14(20)19(15)12(10)16(21)22-4/h5-6,8,13,15H,7H2,1-4H3/b6-5-
InChIKeyQXMUWWAKGNZXNA-WAYWQWQTSA-N
MW365.48 g/mol
LogP1.74
Rot. Bonds4

About methyl 7-(dimethylamino)-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

methyl 7-(dimethylamino)-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 59967810) has the molecular formula C16H19N3O3S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is methyl 7-(dimethylamino)-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-(dimethylamino)-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID59967810
Molecular FormulaC16H19N3O3S2
Molecular Weight365.48 g/mol
Exact Mass365.09
IUPAC Namemethyl 7-(dimethylamino)-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(/C=C\c2scnc2C)CSC2C(N(C)C)C(=O)N12
InChIInChI=1S/C16H19N3O3S2/c1-9-11(24-8-17-9)6-5-10-7-23-15-13(18(2)3)14(20)19(15)12(10)16(21)22-4/h5-6,8,13,15H,7H2,1-4H3/b6-5-
InChIKeyQXMUWWAKGNZXNA-WAYWQWQTSA-N
XLogP1.74
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 7-(dimethylamino)-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

(6R,7R)-7-methyl-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154546187
(6S)-7-amino-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2-methylpropan-2-amine
CID 70191510
benzhydryl 3-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14850197
(6S)-7-amino-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine
CID 70192250
(6R)-7-amino-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine
CID 70192249
(4-methoxyphenyl)methyl (6S,7R)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-(2-phenylacetyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70191637
(6R)-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 131718065
[(Z)-2-methylbut-2-enoyl]oxymethyl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 172971541
acetyloxymethyl 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 89374538
(6R,7R)-7-[[(2Z)-2-[2-(hydroxyamino)-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172943850
(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 6436125
7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14501300

Frequently Asked Questions

What is the IUPAC name of methyl 7-(dimethylamino)-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of methyl 7-(dimethylamino)-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 59967810) is methyl 7-(dimethylamino)-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl 7-(dimethylamino)-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl 7-(dimethylamino)-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COC(=O)C1=C(/C=C\c2scnc2C)CSC2C(N(C)C)C(=O)N12.
What is the InChIKey of methyl 7-(dimethylamino)-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is QXMUWWAKGNZXNA-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H19N3O3S2/c1-9-11(24-8-17-9)6-5-10-7-23-15-13(18(2)3)14(20)19(15)12(10)16(21)22-4/h5-6,8,13,15H,7H2,1-4H3/b6-5-.
What are the key properties of methyl 7-(dimethylamino)-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
methyl 7-(dimethylamino)-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 365.48 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(dimethylamino)-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 59967810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).