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

C10H8N3O4S2- — CID 90138603

IUPAC2-[methyl(sulfinato)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)/p-1
InChIKeyDFPSTFBDMLQKNR-UHFFFAOYSA-M
MW298.33 g/mol
LogP1.95
Rot. Bonds4

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

2-[methyl(sulfinato)amino]-4-(3-nitrophenyl)-1,3-thiazole (PubChem CID 90138603) has the molecular formula C10H8N3O4S2- and a molecular weight of 298.33 g/mol. Its IUPAC name is 2-[methyl(sulfinato)amino]-4-(3-nitrophenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[methyl(sulfinato)amino]-4-(3-nitrophenyl)-1,3-thiazole
PubChem CID90138603
Molecular FormulaC10H8N3O4S2-
Molecular Weight298.33 g/mol
Exact Mass298.00
IUPAC Name2-[methyl(sulfinato)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)/p-1
InChIKeyDFPSTFBDMLQKNR-UHFFFAOYSA-M
XLogP1.95
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.95
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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-[methyl(sulfino)amino]-4-(3-nitrophenyl)-1,3-thiazole
CID 90138604
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
N-chloro-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 174378754
2-bromo-4-(3-nitrophenyl)-1,3-thiazole;ethanol
CID 176652782
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
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
ethyl 4-(3-nitrophenyl)-1,3-thiazole-2-carboxylate
CID 10423662
2-(3-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8964938
N-[(E)-1-(4-chlorophenyl)ethylideneamino]-4-(3-nitrophenyl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide
CID 45045947
3-[2-[methyl-[2-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-[3-(trifluoromethyl)phenyl]carbamoyl]amino]ethyl]amino]ethyl]-1-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea
CID 156518345

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(sulfinato)amino]-4-(3-nitrophenyl)-1,3-thiazole?
The IUPAC name of 2-[methyl(sulfinato)amino]-4-(3-nitrophenyl)-1,3-thiazole (CID 90138603) is 2-[methyl(sulfinato)amino]-4-(3-nitrophenyl)-1,3-thiazole.
What is the SMILES notation for 2-[methyl(sulfinato)amino]-4-(3-nitrophenyl)-1,3-thiazole?
The canonical SMILES for 2-[methyl(sulfinato)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(sulfinato)amino]-4-(3-nitrophenyl)-1,3-thiazole?
The InChIKey is DFPSTFBDMLQKNR-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[methyl(sulfinato)amino]-4-(3-nitrophenyl)-1,3-thiazole?
2-[methyl(sulfinato)amino]-4-(3-nitrophenyl)-1,3-thiazole has a molecular weight of 298.33 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(sulfinato)amino]-4-(3-nitrophenyl)-1,3-thiazole is sourced from PubChem (CID 90138603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).