4-bromo-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylaniline

C10H13BrN2O2S — CID 104815331

IUPAC4-bromo-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylaniline
SMILESCc1cc(Br)c(N2CCCS2(=O)=O)cc1N
InChIInChI=1S/C10H13BrN2O2S/c1-7-5-8(11)10(6-9(7)12)13-3-2-4-16(13,14)15/h5-6H,2-4,12H2,1H3
InChIKeyJPJFFWMOIWRMSK-UHFFFAOYSA-N
MW305.20 g/mol
LogP1.88
Rot. Bonds1

About 4-bromo-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylaniline

4-bromo-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylaniline (PubChem CID 104815331) has the molecular formula C10H13BrN2O2S and a molecular weight of 305.20 g/mol. Its IUPAC name is 4-bromo-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylaniline.

Molecular Properties

Compound Name4-bromo-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylaniline
PubChem CID104815331
Molecular FormulaC10H13BrN2O2S
Molecular Weight305.20 g/mol
Exact Mass303.99
IUPAC Name4-bromo-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylaniline
SMILESCc1cc(Br)c(N2CCCS2(=O)=O)cc1N
InChIInChI=1S/C10H13BrN2O2S/c1-7-5-8(11)10(6-9(7)12)13-3-2-4-16(13,14)15/h5-6H,2-4,12H2,1H3
InChIKeyJPJFFWMOIWRMSK-UHFFFAOYSA-N
XLogP1.88
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-methylaniline
CID 16642516
2-(2-bromo-4-methylphenyl)thiazinane 1,1-dioxide
CID 82094857
2-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)aniline
CID 82864339
2-(2-bromo-4-fluorophenyl)-1,2-thiazolidine 1,1-dioxide
CID 28939241
3-bromo-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile
CID 107796158
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methoxyaniline
CID 63258635
2-[2-bromo-5-(trifluoromethyl)phenyl]thiazinane 1,1-dioxide
CID 114043039
methyl 3-amino-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylbenzoate
CID 69357714
2-(2,4-dimethylphenyl)thiazinane 1,1-dioxide
CID 82084355
4-(1,1-dioxo-1,2-thiazolidin-2-yl)pyridin-3-amine
CID 63061752
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-5-methylphenol
CID 142614209
4-bromo-2-(1,1-dioxo-1,2-thiazolidin-2-yl)benzonitrile
CID 107798481

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylaniline?
The IUPAC name of 4-bromo-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylaniline (CID 104815331) is 4-bromo-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylaniline.
What is the SMILES notation for 4-bromo-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylaniline?
The canonical SMILES for 4-bromo-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylaniline is Cc1cc(Br)c(N2CCCS2(=O)=O)cc1N.
What is the InChIKey of 4-bromo-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylaniline?
The InChIKey is JPJFFWMOIWRMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O2S/c1-7-5-8(11)10(6-9(7)12)13-3-2-4-16(13,14)15/h5-6H,2-4,12H2,1H3.
What are the key properties of 4-bromo-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylaniline?
4-bromo-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylaniline has a molecular weight of 305.20 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylaniline is sourced from PubChem (CID 104815331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).