(4S)-3,4-bis(2-methylpropyl)-N-(3-methyl-4-pyridinyl)-1-oxo-1,3-thiazolidin-2-imine

C17H27N3OS — CID 59113150

IUPAC(4S)-3,4-bis(2-methylpropyl)-N-(3-methyl-4-pyridinyl)-1-oxo-1,3-thiazolidin-2-imine
SMILESCc1cnccc1/N=C1/N(CC(C)C)[C@@H](CC(C)C)CS1=O
InChIInChI=1S/C17H27N3OS/c1-12(2)8-15-11-22(21)17(20(15)10-13(3)4)19-16-6-7-18-9-14(16)5/h6-7,9,12-13,15H,8,10-11H2,1-5H3/b19-17-/t15-,22?/m0/s1
InChIKeyRKEGHYGCUGHRPV-KQFWQWLFSA-N
MW321.49 g/mol
LogP3.51
Rot. Bonds5

About (4S)-3,4-bis(2-methylpropyl)-N-(3-methyl-4-pyridinyl)-1-oxo-1,3-thiazolidin-2-imine

(4S)-3,4-bis(2-methylpropyl)-N-(3-methyl-4-pyridinyl)-1-oxo-1,3-thiazolidin-2-imine (PubChem CID 59113150) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is (4S)-3,4-bis(2-methylpropyl)-N-(3-methyl-4-pyridinyl)-1-oxo-1,3-thiazolidin-2-imine.

Molecular Properties

Compound Name(4S)-3,4-bis(2-methylpropyl)-N-(3-methyl-4-pyridinyl)-1-oxo-1,3-thiazolidin-2-imine
PubChem CID59113150
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name(4S)-3,4-bis(2-methylpropyl)-N-(3-methyl-4-pyridinyl)-1-oxo-1,3-thiazolidin-2-imine
SMILESCc1cnccc1/N=C1/N(CC(C)C)[C@@H](CC(C)C)CS1=O
InChIInChI=1S/C17H27N3OS/c1-12(2)8-15-11-22(21)17(20(15)10-13(3)4)19-16-6-7-18-9-14(16)5/h6-7,9,12-13,15H,8,10-11H2,1-5H3/b19-17-/t15-,22?/m0/s1
InChIKeyRKEGHYGCUGHRPV-KQFWQWLFSA-N
XLogP3.51
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-3,4-bis(2-methylpropyl)-N-(3-methyl-4-pyridinyl)-1-oxo-1,3-thiazolidin-2-imine with MolForge

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Related Compounds

bis(3-methyl-4-pyridinyl)diazene
CID 13430055
4-[[(4S)-3,4-bis(2-methylpropyl)-1,3-thiazolidin-2-ylidene]amino]-3-methylbenzoic acid
CID 57222223
6-methyl-3-(2-methylpropyl)-1-[(3-methyl-4-pyridinyl)methyl]piperazine-2,5-dione
CID 114702109
2-[4-(2-methylphenyl)-3-pyridinyl]-3-(2-methylpropyl)-1,3-thiazolidin-4-one
CID 10359035
1,5-bis(2-methylpropyl)pyrrolidin-2-one
CID 139951379
2-ethyl-5-(2-methylpropyl)-1-(4-methyl-3-pyridinyl)piperazine
CID 64941203
2,3-dimethyl-1-(2-methylpropyl)pyrrolo[2,3-c]pyridine
CID 68810894
2-(bromomethyl)-1-(3-methyl-4-pyridinyl)azepane
CID 116638705
1-methyl-N-[(3-methyl-4-pyridinyl)iminomethyl]pyrazole-3-carboxamide
CID 169248666
[5,5-dimethyl-2-(2-methylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 82248285
N-[(3-methyl-4-pyridinyl)methyl]-1-propan-2-ylpiperidin-4-amine
CID 114698856
5,5-dimethyl-2-(2-methylpropyl)-1-(pyridin-4-ylmethyl)piperazine
CID 64838551

Frequently Asked Questions

What is the IUPAC name of (4S)-3,4-bis(2-methylpropyl)-N-(3-methyl-4-pyridinyl)-1-oxo-1,3-thiazolidin-2-imine?
The IUPAC name of (4S)-3,4-bis(2-methylpropyl)-N-(3-methyl-4-pyridinyl)-1-oxo-1,3-thiazolidin-2-imine (CID 59113150) is (4S)-3,4-bis(2-methylpropyl)-N-(3-methyl-4-pyridinyl)-1-oxo-1,3-thiazolidin-2-imine.
What is the SMILES notation for (4S)-3,4-bis(2-methylpropyl)-N-(3-methyl-4-pyridinyl)-1-oxo-1,3-thiazolidin-2-imine?
The canonical SMILES for (4S)-3,4-bis(2-methylpropyl)-N-(3-methyl-4-pyridinyl)-1-oxo-1,3-thiazolidin-2-imine is Cc1cnccc1/N=C1/N(CC(C)C)[C@@H](CC(C)C)CS1=O.
What is the InChIKey of (4S)-3,4-bis(2-methylpropyl)-N-(3-methyl-4-pyridinyl)-1-oxo-1,3-thiazolidin-2-imine?
The InChIKey is RKEGHYGCUGHRPV-KQFWQWLFSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-12(2)8-15-11-22(21)17(20(15)10-13(3)4)19-16-6-7-18-9-14(16)5/h6-7,9,12-13,15H,8,10-11H2,1-5H3/b19-17-/t15-,22?/m0/s1.
What are the key properties of (4S)-3,4-bis(2-methylpropyl)-N-(3-methyl-4-pyridinyl)-1-oxo-1,3-thiazolidin-2-imine?
(4S)-3,4-bis(2-methylpropyl)-N-(3-methyl-4-pyridinyl)-1-oxo-1,3-thiazolidin-2-imine has a molecular weight of 321.49 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,4-bis(2-methylpropyl)-N-(3-methyl-4-pyridinyl)-1-oxo-1,3-thiazolidin-2-imine is sourced from PubChem (CID 59113150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).