(5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(114C)methyl-5-propan-2-yl-1,3-thiazolidin-4-one

C14H22N2OS — CID 136961875

IUPAC(5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(114C)methyl-5-propan-2-yl-1,3-thiazolidin-4-one
SMILESCC(C)[C@]1([14CH3])S/C(=N/[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O
InChIInChI=1S/C14H22N2OS/c1-8(2)14(3)12(17)16-13(18-14)15-11-7-9-4-5-10(11)6-9/h8-11H,4-7H2,1-3H3,(H,15,16,17)/t9-,10+,11+,14+/m1/s1/i3+2
InChIKeyYCNCXQNUXCHRRX-WVYRIPGMSA-N
MW268.40 g/mol
LogP2.81
Rot. Bonds2

About (5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(114C)methyl-5-propan-2-yl-1,3-thiazolidin-4-one

(5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(114C)methyl-5-propan-2-yl-1,3-thiazolidin-4-one (PubChem CID 136961875) has the molecular formula C14H22N2OS and a molecular weight of 268.40 g/mol. Its IUPAC name is (5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(114C)methyl-5-propan-2-yl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(114C)methyl-5-propan-2-yl-1,3-thiazolidin-4-one
PubChem CID136961875
Molecular FormulaC14H22N2OS
Molecular Weight268.40 g/mol
Exact Mass268.15
IUPAC Name(5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(114C)methyl-5-propan-2-yl-1,3-thiazolidin-4-one
SMILESCC(C)[C@]1([14CH3])S/C(=N/[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O
InChIInChI=1S/C14H22N2OS/c1-8(2)14(3)12(17)16-13(18-14)15-11-7-9-4-5-10(11)6-9/h8-11H,4-7H2,1-3H3,(H,15,16,17)/t9-,10+,11+,14+/m1/s1/i3+2
InChIKeyYCNCXQNUXCHRRX-WVYRIPGMSA-N
XLogP2.81
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(114C)methyl-5-propan-2-yl-1,3-thiazolidin-4-one with MolForge

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Related Compounds

Amg-221
CID 135565424
2-{Bicyclo[2.2.1]heptan-1-ylamino}-5-ethyl-5-methyl-4,5-dihydro-1,3-thiazol-4-one
CID 135783325
2-{Bicyclo[2.2.1]heptan-1-ylamino}-5-methyl-5-propyl-4,5-dihydro-1,3-thiazol-4-one
CID 135783326
5-Ethyl-5-methyl-2-(7-norbornylamino)-1,3-thiazol-4(5H)-one
CID 135783327
2-{Bicyclo[2.2.1]heptan-7-ylamino}-5-methyl-5-propyl-4,5-dihydro-1,3-thiazol-4-one
CID 135783328
5-Ethyl-5-methyl-2-{tricyclo[3.3.1.0^{3,7}]nonan-3-ylamino}-4,5-dihydro-1,3-thiazol-4-one
CID 135783329
5,5-Diethyl-2-{tricyclo[3.3.1.0^{3,7}]nonan-3-ylamino}-4,5-dihydro-1,3-thiazol-4-one
CID 135783334
(5S)-2-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]imino]-5-propan-2-yl-1,3-thiazolidin-4-one
CID 135890088
(R,S)-2-((+/-)-exo-Bicyclo[2.2.1]heptan-2-ylamino)-5-isopropyl-5-methylthiazol-4(5H)-one
CID 135890089
(S)-2-((1R,2R,4S)-Bicyclo[2.2.1]heptan-2-ylamino)-5-isopropyl-5-methylthiazol-4(5H)-one
CID 135890090
(R)-2-((1S,2S,4R)-Bicyclo[2.2.1]heptan-2-ylamino)-5-isopropyl-5-methylthiazol-4(5H)-one
CID 135890091
(R)-2-((1R,2R,4S)-Bicyclo[2.2.1]heptan-2-ylamino)-5-isopropyl-5-methylthiazol-4(5H)-one
CID 135890092

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(114C)methyl-5-propan-2-yl-1,3-thiazolidin-4-one?
The IUPAC name of (5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(114C)methyl-5-propan-2-yl-1,3-thiazolidin-4-one (CID 136961875) is (5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(114C)methyl-5-propan-2-yl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(114C)methyl-5-propan-2-yl-1,3-thiazolidin-4-one?
The canonical SMILES for (5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(114C)methyl-5-propan-2-yl-1,3-thiazolidin-4-one is CC(C)[C@]1([14CH3])S/C(=N/[C@H]2C[C@@H]3CC[C@H]2C3)NC1=O.
What is the InChIKey of (5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(114C)methyl-5-propan-2-yl-1,3-thiazolidin-4-one?
The InChIKey is YCNCXQNUXCHRRX-WVYRIPGMSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-8(2)14(3)12(17)16-13(18-14)15-11-7-9-4-5-10(11)6-9/h8-11H,4-7H2,1-3H3,(H,15,16,17)/t9-,10+,11+,14+/m1/s1/i3+2.
What are the key properties of (5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(114C)methyl-5-propan-2-yl-1,3-thiazolidin-4-one?
(5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(114C)methyl-5-propan-2-yl-1,3-thiazolidin-4-one has a molecular weight of 268.40 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]imino]-5-(114C)methyl-5-propan-2-yl-1,3-thiazolidin-4-one is sourced from PubChem (CID 136961875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).