3-N-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine

C9H12ClN5O2S3 — CID 135849574

IUPAC3-N-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
SMILESC/N=C1\NS(=O)(=O)N\C1=N\CCSCc1csc(Cl)n1
InChIInChI=1S/C9H12ClN5O2S3/c1-11-7-8(15-20(16,17)14-7)12-2-3-18-4-6-5-19-9(10)13-6/h5H,2-4H2,1H3,(H,11,14)(H,12,15)
InChIKeyVUXHIHAGHXQROR-UHFFFAOYSA-N
MW353.88 g/mol
LogP0.89
Rot. Bonds5

About 3-N-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine

3-N-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine (PubChem CID 135849574) has the molecular formula C9H12ClN5O2S3 and a molecular weight of 353.88 g/mol. Its IUPAC name is 3-N-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine.

Molecular Properties

Compound Name3-N-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
PubChem CID135849574
Molecular FormulaC9H12ClN5O2S3
Molecular Weight353.88 g/mol
Exact Mass352.98
IUPAC Name3-N-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
SMILESC/N=C1\NS(=O)(=O)N\C1=N\CCSCc1csc(Cl)n1
InChIInChI=1S/C9H12ClN5O2S3/c1-11-7-8(15-20(16,17)14-7)12-2-3-18-4-6-5-19-9(10)13-6/h5H,2-4H2,1H3,(H,11,14)(H,12,15)
InChIKeyVUXHIHAGHXQROR-UHFFFAOYSA-N
XLogP0.89
TPSA95.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]guanidine
CID 135849588
4-N-methyl-3-N-[2-(1,2-oxazol-3-ylmethylsulfanyl)ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
CID 135709800
N-imidazolidin-2-yl-4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,3-thiazol-2-amine
CID 135849646
4-N-methyl-3-N-[2-[(3-methyl-1,2-thiazol-4-yl)methylsulfanyl]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
CID 135849638
4-[2-[(4-methylimino-1,1-dioxo-1,2,5-thiadiazolidin-3-ylidene)amino]ethylsulfanylmethyl]-1,2,5-thiadiazol-3-one
CID 135849573
3-N-[2-[(1,5-dimethylimidazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
CID 135702422
4-N-methyl-3-N-[2-[(3-methyl-2-pyridinyl)methylsulfanyl]ethyl]-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine
CID 135849632
1-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethylsulfanyl]-3-methylurea
CID 88760654
3-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-1-methyl-1-sulfanylurea
CID 57087631
1-[5-[2-[[1,1-dioxo-4-(2,2,2-trifluoroethylimino)-1,2,5-thiadiazolidin-3-ylidene]amino]ethylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine
CID 135849594
2-(2-chloro-1,3-thiazol-4-yl)ethanamine
CID 70439393
N'-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]methanimidamide;hydrochloride
CID 88621736

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine?
The IUPAC name of 3-N-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine (CID 135849574) is 3-N-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine.
What is the SMILES notation for 3-N-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine?
The canonical SMILES for 3-N-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine is C/N=C1\NS(=O)(=O)N\C1=N\CCSCc1csc(Cl)n1.
What is the InChIKey of 3-N-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine?
The InChIKey is VUXHIHAGHXQROR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN5O2S3/c1-11-7-8(15-20(16,17)14-7)12-2-3-18-4-6-5-19-9(10)13-6/h5H,2-4H2,1H3,(H,11,14)(H,12,15).
What are the key properties of 3-N-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine?
3-N-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine has a molecular weight of 353.88 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]ethyl]-4-N-methyl-1,1-dioxo-1,2,5-thiadiazolidine-3,4-diimine is sourced from PubChem (CID 135849574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).