2-[methyl(sulfino)amino]-4-(3-nitrophenyl)-1,3-thiazole

C10H9N3O4S2 — CID 90138604

IUPAC2-[methyl(sulfino)amino]-4-(3-nitrophenyl)-1,3-thiazole
SMILESCN(c1nc(-c2cccc([N+](=O)[O-])c2)cs1)S(=O)O
InChIInChI=1S/C10H9N3O4S2/c1-12(19(16)17)10-11-9(6-18-10)7-3-2-4-8(5-7)13(14)15/h2-6H,1H3,(H,16,17)
InChIKeyDFPSTFBDMLQKNR-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.29
Rot. Bonds4

About 2-[methyl(sulfino)amino]-4-(3-nitrophenyl)-1,3-thiazole

2-[methyl(sulfino)amino]-4-(3-nitrophenyl)-1,3-thiazole (PubChem CID 90138604) has the molecular formula C10H9N3O4S2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[methyl(sulfino)amino]-4-(3-nitrophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[methyl(sulfino)amino]-4-(3-nitrophenyl)-1,3-thiazole
PubChem CID90138604
Molecular FormulaC10H9N3O4S2
Molecular Weight299.33 g/mol
Exact Mass299.00
IUPAC Name2-[methyl(sulfino)amino]-4-(3-nitrophenyl)-1,3-thiazole
SMILESCN(c1nc(-c2cccc([N+](=O)[O-])c2)cs1)S(=O)O
InChIInChI=1S/C10H9N3O4S2/c1-12(19(16)17)10-11-9(6-18-10)7-3-2-4-8(5-7)13(14)15/h2-6H,1H3,(H,16,17)
InChIKeyDFPSTFBDMLQKNR-UHFFFAOYSA-N
XLogP2.29
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(sulfinato)amino]-4-(3-nitrophenyl)-1,3-thiazole
CID 90138603
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol
CID 176652782
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
N-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 174378754
ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
CID 10423662
2-(3-methylphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 9421686
2-(2,5-dimethylpyrrol-1-yl)-4-(3-nitrophenyl)-1,3-thiazole
CID 86579154
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide
CID 45045947
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
2-(3-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8964938
2-methyl-5-nitro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 60594278

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(sulfino)amino]-4-(3-nitrophenyl)-1,3-thiazole?
The IUPAC name of 2-[methyl(sulfino)amino]-4-(3-nitrophenyl)-1,3-thiazole (CID 90138604) is 2-[methyl(sulfino)amino]-4-(3-nitrophenyl)-1,3-thiazole.
What is the SMILES notation for 2-[methyl(sulfino)amino]-4-(3-nitrophenyl)-1,3-thiazole?
The canonical SMILES for 2-[methyl(sulfino)amino]-4-(3-nitrophenyl)-1,3-thiazole is CN(c1nc(-c2cccc([N+](=O)[O-])c2)cs1)S(=O)O.
What is the InChIKey of 2-[methyl(sulfino)amino]-4-(3-nitrophenyl)-1,3-thiazole?
The InChIKey is DFPSTFBDMLQKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O4S2/c1-12(19(16)17)10-11-9(6-18-10)7-3-2-4-8(5-7)13(14)15/h2-6H,1H3,(H,16,17).
What are the key properties of 2-[methyl(sulfino)amino]-4-(3-nitrophenyl)-1,3-thiazole?
2-[methyl(sulfino)amino]-4-(3-nitrophenyl)-1,3-thiazole has a molecular weight of 299.33 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(sulfino)amino]-4-(3-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 90138604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).