4-(benzenesulfonylmethyl)-2-chloro-5-nitro-1,3-thiazole

C10H7ClN2O4S2 — CID 134908307

IUPAC4-(benzenesulfonylmethyl)-2-chloro-5-nitro-1,3-thiazole
SMILESO=[N+]([O-])c1sc(Cl)nc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H7ClN2O4S2/c11-10-12-8(9(18-10)13(14)15)6-19(16,17)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyLAEUNTRDALKACW-UHFFFAOYSA-N
MW318.76 g/mol
LogP2.68
Rot. Bonds4

About 4-(benzenesulfonylmethyl)-2-chloro-5-nitro-1,3-thiazole

4-(benzenesulfonylmethyl)-2-chloro-5-nitro-1,3-thiazole (PubChem CID 134908307) has the molecular formula C10H7ClN2O4S2 and a molecular weight of 318.76 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-2-chloro-5-nitro-1,3-thiazole.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-2-chloro-5-nitro-1,3-thiazole
PubChem CID134908307
Molecular FormulaC10H7ClN2O4S2
Molecular Weight318.76 g/mol
Exact Mass317.95
IUPAC Name4-(benzenesulfonylmethyl)-2-chloro-5-nitro-1,3-thiazole
SMILESO=[N+]([O-])c1sc(Cl)nc1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C10H7ClN2O4S2/c11-10-12-8(9(18-10)13(14)15)6-19(16,17)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyLAEUNTRDALKACW-UHFFFAOYSA-N
XLogP2.68
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[(4-methylphenyl)sulfonylmethyl]-5-nitro-1,3-thiazole
CID 102137915
2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene
CID 2324900
2-(benzenesulfonylmethyl)-1-chloro-3-nitrobenzene
CID 13256980
1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene
CID 13256956
2-[4-(benzenesulfonylmethyl)-2-chloro-5-nitrophenyl]-1,3-dioxolane
CID 135053246
4-(benzenesulfonylmethyl)-5-nitro-2H-benzotriazole
CID 14662230
1-[6-(benzenesulfonylmethyl)-5-nitro-2-pyridinyl]-4-methylpiperazine
CID 58934069
2-(benzenesulfonylmethyl)-6-chloro-8-(4-chlorophenyl)sulfinyl-3-nitroimidazo[1,2-a]pyridine
CID 155531377
5-(benzenesulfonylmethyl)-1-methyl-4-nitropyrazole
CID 102396034
6-(benzenesulfonylmethyl)-4-chloro-1H-pyrimidin-2-one
CID 20850811
2-(benzenesulfonylmethyl)-1-bromo-3-nitrobenzene
CID 13256982
3-(benzenesulfonylmethyl)-1,4-benzoxazin-2-one
CID 802681

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-2-chloro-5-nitro-1,3-thiazole?
The IUPAC name of 4-(benzenesulfonylmethyl)-2-chloro-5-nitro-1,3-thiazole (CID 134908307) is 4-(benzenesulfonylmethyl)-2-chloro-5-nitro-1,3-thiazole.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-2-chloro-5-nitro-1,3-thiazole?
The canonical SMILES for 4-(benzenesulfonylmethyl)-2-chloro-5-nitro-1,3-thiazole is O=[N+]([O-])c1sc(Cl)nc1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-2-chloro-5-nitro-1,3-thiazole?
The InChIKey is LAEUNTRDALKACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O4S2/c11-10-12-8(9(18-10)13(14)15)6-19(16,17)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 4-(benzenesulfonylmethyl)-2-chloro-5-nitro-1,3-thiazole?
4-(benzenesulfonylmethyl)-2-chloro-5-nitro-1,3-thiazole has a molecular weight of 318.76 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-2-chloro-5-nitro-1,3-thiazole is sourced from PubChem (CID 134908307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).