(5S)-5-(benzenesulfonylmethyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole

C17H14N4O4S2 — CID 41145435

IUPAC(5S)-5-(benzenesulfonylmethyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESO=[N+]([O-])c1ccc(-c2nnc3n2[C@H](CS(=O)(=O)c2ccccc2)CS3)cc1
InChIInChI=1S/C17H14N4O4S2/c22-21(23)13-8-6-12(7-9-13)16-18-19-17-20(16)14(10-26-17)11-27(24,25)15-4-2-1-3-5-15/h1-9,14H,10-11H2/t14-/m0/s1
InChIKeyMHTLFQVCUHKZGT-AWEZNQCLSA-N
MW402.46 g/mol
LogP2.97
Rot. Bonds5

About (5S)-5-(benzenesulfonylmethyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole

(5S)-5-(benzenesulfonylmethyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole (PubChem CID 41145435) has the molecular formula C17H14N4O4S2 and a molecular weight of 402.46 g/mol. Its IUPAC name is (5S)-5-(benzenesulfonylmethyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole.

Molecular Properties

Compound Name(5S)-5-(benzenesulfonylmethyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
PubChem CID41145435
Molecular FormulaC17H14N4O4S2
Molecular Weight402.46 g/mol
Exact Mass402.05
IUPAC Name(5S)-5-(benzenesulfonylmethyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole
SMILESO=[N+]([O-])c1ccc(-c2nnc3n2[C@H](CS(=O)(=O)c2ccccc2)CS3)cc1
InChIInChI=1S/C17H14N4O4S2/c22-21(23)13-8-6-12(7-9-13)16-18-19-17-20(16)14(10-26-17)11-27(24,25)15-4-2-1-3-5-15/h1-9,14H,10-11H2/t14-/m0/s1
InChIKeyMHTLFQVCUHKZGT-AWEZNQCLSA-N
XLogP2.97
TPSA107.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(3S)-7-amino-3-[(4-nitrophenyl)sulfonylmethyl]-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 41145429
(6R)-3-(4-nitrophenyl)-6-phenyl-5,6-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 7052177
(3R)-3-(benzenesulfonylmethyl)-7-methyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 28630968
2-(benzenesulfonylmethyl)-3-methyl-5-(4-nitrophenyl)thiophene
CID 101485140
2-[(4-nitrophenyl)sulfonylmethyl]-1,3-dioxolane
CID 101096100
2-(4-nitrophenyl)sulfonyl-1-phenylethanone
CID 11088058
4-[(4-nitrophenyl)sulfonylmethyl]oxane
CID 137476905
2-(benzenesulfonylmethyl)thiirane
CID 15921047
(3aS,6aR)-2-[2-(4-nitrophenyl)sulfonylethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 99854037
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 90585607
bis(1-nitro-4-phenylbenzene);sulfur dioxide
CID 174751271
3-(benzenesulfonyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]propanamide
CID 41235089

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(benzenesulfonylmethyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The IUPAC name of (5S)-5-(benzenesulfonylmethyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole (CID 41145435) is (5S)-5-(benzenesulfonylmethyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole.
What is the SMILES notation for (5S)-5-(benzenesulfonylmethyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The canonical SMILES for (5S)-5-(benzenesulfonylmethyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole is O=[N+]([O-])c1ccc(-c2nnc3n2[C@H](CS(=O)(=O)c2ccccc2)CS3)cc1.
What is the InChIKey of (5S)-5-(benzenesulfonylmethyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole?
The InChIKey is MHTLFQVCUHKZGT-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14N4O4S2/c22-21(23)13-8-6-12(7-9-13)16-18-19-17-20(16)14(10-26-17)11-27(24,25)15-4-2-1-3-5-15/h1-9,14H,10-11H2/t14-/m0/s1.
What are the key properties of (5S)-5-(benzenesulfonylmethyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole?
(5S)-5-(benzenesulfonylmethyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole has a molecular weight of 402.46 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(benzenesulfonylmethyl)-3-(4-nitrophenyl)-5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazole is sourced from PubChem (CID 41145435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).