N-(2,6-dichloro-4-nitrophenyl)-3-(2-methylbutyl)-1,3-thiazolidin-2-imine

C14H17Cl2N3O2S — CID 22951398

IUPACN-(2,6-dichloro-4-nitrophenyl)-3-(2-methylbutyl)-1,3-thiazolidin-2-imine
SMILESCCC(C)CN1CCS/C1=N\c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H17Cl2N3O2S/c1-3-9(2)8-18-4-5-22-14(18)17-13-11(15)6-10(19(20)21)7-12(13)16/h6-7,9H,3-5,8H2,1-2H3/b17-14-
InChIKeyVTXPSDPKWSIKGX-VKAVYKQESA-N
MW362.28 g/mol
LogP4.98
Rot. Bonds5

About N-(2,6-dichloro-4-nitrophenyl)-3-(2-methylbutyl)-1,3-thiazolidin-2-imine

N-(2,6-dichloro-4-nitrophenyl)-3-(2-methylbutyl)-1,3-thiazolidin-2-imine (PubChem CID 22951398) has the molecular formula C14H17Cl2N3O2S and a molecular weight of 362.28 g/mol. Its IUPAC name is N-(2,6-dichloro-4-nitrophenyl)-3-(2-methylbutyl)-1,3-thiazolidin-2-imine.

Molecular Properties

Compound NameN-(2,6-dichloro-4-nitrophenyl)-3-(2-methylbutyl)-1,3-thiazolidin-2-imine
PubChem CID22951398
Molecular FormulaC14H17Cl2N3O2S
Molecular Weight362.28 g/mol
Exact Mass361.04
IUPAC NameN-(2,6-dichloro-4-nitrophenyl)-3-(2-methylbutyl)-1,3-thiazolidin-2-imine
SMILESCCC(C)CN1CCS/C1=N\c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H17Cl2N3O2S/c1-3-9(2)8-18-4-5-22-14(18)17-13-11(15)6-10(19(20)21)7-12(13)16/h6-7,9H,3-5,8H2,1-2H3/b17-14-
InChIKeyVTXPSDPKWSIKGX-VKAVYKQESA-N
XLogP4.98
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
3-butan-2-yl-2-(2,6-dichloro-4-nitrophenyl)imino-1,3-thiazolidin-4-one
CID 57155887
1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-ol
CID 18316105
3-butyl-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
CID 18316350
3-(2-bromoprop-2-enyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazolidin-2-imine
CID 18316420
2-(3-chloro-4-methylphenyl)imino-3-(2-methylbutyl)-1,3-thiazolidin-4-one
CID 142006995
3,3-dimethyl-1-[2-(2-methyl-4-nitrophenyl)imino-1,3-thiazolidin-3-yl]butan-2-one
CID 18316134
3-[(2-chloro-1,3-thiazol-5-yl)methyl]-N-(3-nitrophenyl)-1,3-thiazolidin-2-imine
CID 46236537
2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol
CID 133484653
2-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)-4-nitroaniline
CID 60967018
(3R,5S)-1-(2-chloro-6-ethyl-4-nitrophenyl)-3,5-dimethylpiperidine
CID 100804852
2,6-dichloro-N-(2-ethylbutyl)-4-nitroaniline
CID 106891704

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichloro-4-nitrophenyl)-3-(2-methylbutyl)-1,3-thiazolidin-2-imine?
The IUPAC name of N-(2,6-dichloro-4-nitrophenyl)-3-(2-methylbutyl)-1,3-thiazolidin-2-imine (CID 22951398) is N-(2,6-dichloro-4-nitrophenyl)-3-(2-methylbutyl)-1,3-thiazolidin-2-imine.
What is the SMILES notation for N-(2,6-dichloro-4-nitrophenyl)-3-(2-methylbutyl)-1,3-thiazolidin-2-imine?
The canonical SMILES for N-(2,6-dichloro-4-nitrophenyl)-3-(2-methylbutyl)-1,3-thiazolidin-2-imine is CCC(C)CN1CCS/C1=N\c1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(2,6-dichloro-4-nitrophenyl)-3-(2-methylbutyl)-1,3-thiazolidin-2-imine?
The InChIKey is VTXPSDPKWSIKGX-VKAVYKQESA-N. The full InChI is InChI=1S/C14H17Cl2N3O2S/c1-3-9(2)8-18-4-5-22-14(18)17-13-11(15)6-10(19(20)21)7-12(13)16/h6-7,9H,3-5,8H2,1-2H3/b17-14-.
What are the key properties of N-(2,6-dichloro-4-nitrophenyl)-3-(2-methylbutyl)-1,3-thiazolidin-2-imine?
N-(2,6-dichloro-4-nitrophenyl)-3-(2-methylbutyl)-1,3-thiazolidin-2-imine has a molecular weight of 362.28 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dichloro-4-nitrophenyl)-3-(2-methylbutyl)-1,3-thiazolidin-2-imine is sourced from PubChem (CID 22951398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).