methyl (1S,2R,4R)-7-(2-oxochromene-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

C22H20N2O5S — CID 171915303

IUPACmethyl (1S,2R,4R)-7-(2-oxochromene-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H20N2O5S/c1-28-21(27)22(9-14-11-30-12-23-14)10-15-6-7-18(22)24(15)19(25)16-8-13-4-2-3-5-17(13)29-20(16)26/h2-5,8,11-12,15,18H,6-7,9-10H2,1H3/t15-,18+,22+/m1/s1
InChIKeyPIWXKDDCRQAADN-QRFQSNJMSA-N
MW424.48 g/mol
LogP3.03
Rot. Bonds4

About methyl (1S,2R,4R)-7-(2-oxochromene-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2R,4R)-7-(2-oxochromene-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 171915303) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is methyl (1S,2R,4R)-7-(2-oxochromene-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4R)-7-(2-oxochromene-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID171915303
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Namemethyl (1S,2R,4R)-7-(2-oxochromene-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2C(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H20N2O5S/c1-28-21(27)22(9-14-11-30-12-23-14)10-15-6-7-18(22)24(15)19(25)16-8-13-4-2-3-5-17(13)29-20(16)26/h2-5,8,11-12,15,18H,6-7,9-10H2,1H3/t15-,18+,22+/m1/s1
InChIKeyPIWXKDDCRQAADN-QRFQSNJMSA-N
XLogP3.03
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,2R,4R)-7-(3-methyl-1-benzofuran-2-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164690939
methyl (1S,2R,4R)-2-(1,3-thiazol-4-ylmethyl)-7-(3,3,3-trifluoropropyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 165428697
3-(4-cyclopropylpiperazine-1-carbonyl)chromen-2-one
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(1S,2R,4R)-7-(3,5-dimethylimidazole-4-carbonyl)-N-[2-(methylamino)-2-oxoethyl]-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 169420406
methyl N-(2-oxochromene-3-carbonyl)carbamate
CID 901757
formic acid;(1S,2R,4R)-7-(1-methyl-5-oxo-4H-1,2,4-triazole-3-carbonyl)-N-propyl-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 171339936
3-(2-oxochromene-3-carbonyl)-1,3-oxazolidin-2-one
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3-[2-(3-bromo-4-methoxyphenyl)-1,3-thiazolidine-3-carbonyl]chromen-2-one
CID 4589668
[5-(1-benzofuran-2-yl)-1,2-oxazol-3-yl]methyl 2-oxochromene-3-carboxylate
CID 30608554
3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 30463145
[(1R,2R,4S)-4-methoxycarbonyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxochromene-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4R)-7-(2-oxochromene-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2R,4R)-7-(2-oxochromene-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 171915303) is methyl (1S,2R,4R)-7-(2-oxochromene-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,4R)-7-(2-oxochromene-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,4R)-7-(2-oxochromene-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@]1(Cc2cscn2)C[C@H]2CC[C@@H]1N2C(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of methyl (1S,2R,4R)-7-(2-oxochromene-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PIWXKDDCRQAADN-QRFQSNJMSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-28-21(27)22(9-14-11-30-12-23-14)10-15-6-7-18(22)24(15)19(25)16-8-13-4-2-3-5-17(13)29-20(16)26/h2-5,8,11-12,15,18H,6-7,9-10H2,1H3/t15-,18+,22+/m1/s1.
What are the key properties of methyl (1S,2R,4R)-7-(2-oxochromene-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2R,4R)-7-(2-oxochromene-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4R)-7-(2-oxochromene-3-carbonyl)-2-(1,3-thiazol-4-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 171915303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).