(1'R,2S,5'S,6'S)-6-methyl-4-oxo-N-(1,3-thiazol-2-yl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide

C19H18N2O3S — CID 124909966

IUPAC(1'R,2S,5'S,6'S)-6-methyl-4-oxo-N-(1,3-thiazol-2-yl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
SMILESCc1ccc2c(c1)C(=O)C[C@]1(CC[C@@H]3[C@H](C(=O)Nc4nccs4)[C@@H]31)O2
InChIInChI=1S/C19H18N2O3S/c1-10-2-3-14-12(8-10)13(22)9-19(24-14)5-4-11-15(16(11)19)17(23)21-18-20-6-7-25-18/h2-3,6-8,11,15-16H,4-5,9H2,1H3,(H,20,21,23)/t11-,15+,16-,19+/m1/s1
InChIKeySLWUFIXMWRINFK-HAJMXCNMSA-N
MW354.43 g/mol
LogP3.45
Rot. Bonds2

About (1'R,2S,5'S,6'S)-6-methyl-4-oxo-N-(1,3-thiazol-2-yl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide

(1'R,2S,5'S,6'S)-6-methyl-4-oxo-N-(1,3-thiazol-2-yl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide (PubChem CID 124909966) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is (1'R,2S,5'S,6'S)-6-methyl-4-oxo-N-(1,3-thiazol-2-yl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide.

Molecular Properties

Compound Name(1'R,2S,5'S,6'S)-6-methyl-4-oxo-N-(1,3-thiazol-2-yl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
PubChem CID124909966
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name(1'R,2S,5'S,6'S)-6-methyl-4-oxo-N-(1,3-thiazol-2-yl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide
SMILESCc1ccc2c(c1)C(=O)C[C@]1(CC[C@@H]3[C@H](C(=O)Nc4nccs4)[C@@H]31)O2
InChIInChI=1S/C19H18N2O3S/c1-10-2-3-14-12(8-10)13(22)9-19(24-14)5-4-11-15(16(11)19)17(23)21-18-20-6-7-25-18/h2-3,6-8,11,15-16H,4-5,9H2,1H3,(H,20,21,23)/t11-,15+,16-,19+/m1/s1
InChIKeySLWUFIXMWRINFK-HAJMXCNMSA-N
XLogP3.45
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1'R,2S,5'S,6'S)-6-methyl-4-oxo-N-(1,3-thiazol-2-yl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
The IUPAC name of (1'R,2S,5'S,6'S)-6-methyl-4-oxo-N-(1,3-thiazol-2-yl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide (CID 124909966) is (1'R,2S,5'S,6'S)-6-methyl-4-oxo-N-(1,3-thiazol-2-yl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide.
What is the SMILES notation for (1'R,2S,5'S,6'S)-6-methyl-4-oxo-N-(1,3-thiazol-2-yl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
The canonical SMILES for (1'R,2S,5'S,6'S)-6-methyl-4-oxo-N-(1,3-thiazol-2-yl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide is Cc1ccc2c(c1)C(=O)C[C@]1(CC[C@@H]3[C@H](C(=O)Nc4nccs4)[C@@H]31)O2.
What is the InChIKey of (1'R,2S,5'S,6'S)-6-methyl-4-oxo-N-(1,3-thiazol-2-yl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
The InChIKey is SLWUFIXMWRINFK-HAJMXCNMSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-10-2-3-14-12(8-10)13(22)9-19(24-14)5-4-11-15(16(11)19)17(23)21-18-20-6-7-25-18/h2-3,6-8,11,15-16H,4-5,9H2,1H3,(H,20,21,23)/t11-,15+,16-,19+/m1/s1.
What are the key properties of (1'R,2S,5'S,6'S)-6-methyl-4-oxo-N-(1,3-thiazol-2-yl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide?
(1'R,2S,5'S,6'S)-6-methyl-4-oxo-N-(1,3-thiazol-2-yl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide has a molecular weight of 354.43 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2S,5'S,6'S)-6-methyl-4-oxo-N-(1,3-thiazol-2-yl)spiro[3H-chromene-2,2'-bicyclo[3.1.0]hexane]-6'-carboxamide is sourced from PubChem (CID 124909966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).