3-butan-2-yl-2-(2,6-dichloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one

C13H13Cl2N3O3S — CID 57155887

IUPAC3-butan-2-yl-2-(2,6-dichloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one
SMILESCCC(C)N1C(=O)CS/C1=N\c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H13Cl2N3O3S/c1-3-7(2)17-11(19)6-22-13(17)16-12-9(14)4-8(18(20)21)5-10(12)15/h4-5,7H,3,6H2,1-2H3/b16-13-
InChIKeyAXQTUSZPTXDTNZ-SSZFMOIBSA-N
MW362.24 g/mol
LogP4.26
Rot. Bonds4

About 3-butan-2-yl-2-(2,6-dichloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one

3-butan-2-yl-2-(2,6-dichloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one (PubChem CID 57155887) has the molecular formula C13H13Cl2N3O3S and a molecular weight of 362.24 g/mol. Its IUPAC name is 3-butan-2-yl-2-(2,6-dichloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-butan-2-yl-2-(2,6-dichloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one
PubChem CID57155887
Molecular FormulaC13H13Cl2N3O3S
Molecular Weight362.24 g/mol
Exact Mass361.01
IUPAC Name3-butan-2-yl-2-(2,6-dichloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one
SMILESCCC(C)N1C(=O)CS/C1=N\c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H13Cl2N3O3S/c1-3-7(2)17-11(19)6-22-13(17)16-12-9(14)4-8(18(20)21)5-10(12)15/h4-5,7H,3,6H2,1-2H3/b16-13-
InChIKeyAXQTUSZPTXDTNZ-SSZFMOIBSA-N
XLogP4.26
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dichloro-4-nitrophenyl)imino-3-(2-methylbutyl)-1,3-thiazolidin-4-one
CID 22951282
N-(2,6-dichloro-4-nitrophenyl)-3-(2-methylbutyl)-1,3-thiazolidin-2-imine
CID 22951398
3-methyl-2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 22951302
(2Z)-3-[(4-nitrophenyl)methyl]-2-(pentan-3-ylidenehydrazinylidene)-1,3-thiazolidin-4-one
CID 127039380
2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline
CID 106891704
2-chloro-N-(3-ethylpentan-2-yl)-4-nitroaniline
CID 63837104
2,6-dichloro-N-(2-ethoxypropyl)-4-nitroaniline
CID 104917732
2,6-dichloro-4-nitro-N-propan-2-ylaniline
CID 13358260
2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol
CID 133484653
N'-butan-2-yl-N'-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]propane-1,3-diamine
CID 89180615
2-chloro-1-(2-chloropentan-3-yl)-4-nitrobenzene
CID 63202945
ethyl (2Z)-2-[3-[(1R)-1-(3-nitrophenyl)ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 9353984

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-(2,6-dichloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of 3-butan-2-yl-2-(2,6-dichloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one (CID 57155887) is 3-butan-2-yl-2-(2,6-dichloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-butan-2-yl-2-(2,6-dichloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for 3-butan-2-yl-2-(2,6-dichloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one is CCC(C)N1C(=O)CS/C1=N\c1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-butan-2-yl-2-(2,6-dichloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is AXQTUSZPTXDTNZ-SSZFMOIBSA-N. The full InChI is InChI=1S/C13H13Cl2N3O3S/c1-3-7(2)17-11(19)6-22-13(17)16-12-9(14)4-8(18(20)21)5-10(12)15/h4-5,7H,3,6H2,1-2H3/b16-13-.
What are the key properties of 3-butan-2-yl-2-(2,6-dichloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one?
3-butan-2-yl-2-(2,6-dichloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 362.24 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-(2,6-dichloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 57155887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).