(3,5-dinitrophenyl)-(1-sulfanylidene-1,3-thiazolidin-3-yl)methanone

C10H9N3O5S2 — CID 88700625

IUPAC(3,5-dinitrophenyl)-(1-sulfanylidene-1,3-thiazolidin-3-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCS(=S)C1
InChIInChI=1S/C10H9N3O5S2/c14-10(11-1-2-20(19)6-11)7-3-8(12(15)16)5-9(4-7)13(17)18/h3-5H,1-2,6H2
InChIKeyAKZQFCSCRNAHPY-UHFFFAOYSA-N
MW315.33 g/mol
LogP1.00
Rot. Bonds3

About (3,5-dinitrophenyl)-(1-sulfanylidene-1,3-thiazolidin-3-yl)methanone

(3,5-dinitrophenyl)-(1-sulfanylidene-1,3-thiazolidin-3-yl)methanone (PubChem CID 88700625) has the molecular formula C10H9N3O5S2 and a molecular weight of 315.33 g/mol. Its IUPAC name is (3,5-dinitrophenyl)-(1-sulfanylidene-1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name(3,5-dinitrophenyl)-(1-sulfanylidene-1,3-thiazolidin-3-yl)methanone
PubChem CID88700625
Molecular FormulaC10H9N3O5S2
Molecular Weight315.33 g/mol
Exact Mass315.00
IUPAC Name(3,5-dinitrophenyl)-(1-sulfanylidene-1,3-thiazolidin-3-yl)methanone
SMILESO=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCS(=S)C1
InChIInChI=1S/C10H9N3O5S2/c14-10(11-1-2-20(19)6-11)7-3-8(12(15)16)5-9(4-7)13(17)18/h3-5H,1-2,6H2
InChIKeyAKZQFCSCRNAHPY-UHFFFAOYSA-N
XLogP1.00
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 51.00
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

[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 159376289
(3,5-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 110168691
azetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone
CID 57431439
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone;oxalic acid
CID 18590544
3-[4-(3,5-dinitrobenzoyl)piperazin-1-yl]propanenitrile
CID 54788096
[4-(benzenesulfonyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 19132990
1-[4-(3,5-dinitrobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 87030556
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,5-dinitrophenyl)methanone
CID 2247674
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dinitrophenyl)methanone
CID 49223162
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
(3-hydroxyazetidin-1-yl)-(3-iodo-5-nitrophenyl)methanone
CID 75437389

Frequently Asked Questions

What is the IUPAC name of (3,5-dinitrophenyl)-(1-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
The IUPAC name of (3,5-dinitrophenyl)-(1-sulfanylidene-1,3-thiazolidin-3-yl)methanone (CID 88700625) is (3,5-dinitrophenyl)-(1-sulfanylidene-1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for (3,5-dinitrophenyl)-(1-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for (3,5-dinitrophenyl)-(1-sulfanylidene-1,3-thiazolidin-3-yl)methanone is O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)N1CCS(=S)C1.
What is the InChIKey of (3,5-dinitrophenyl)-(1-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
The InChIKey is AKZQFCSCRNAHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O5S2/c14-10(11-1-2-20(19)6-11)7-3-8(12(15)16)5-9(4-7)13(17)18/h3-5H,1-2,6H2.
What are the key properties of (3,5-dinitrophenyl)-(1-sulfanylidene-1,3-thiazolidin-3-yl)methanone?
(3,5-dinitrophenyl)-(1-sulfanylidene-1,3-thiazolidin-3-yl)methanone has a molecular weight of 315.33 g/mol, XLogP of 1.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dinitrophenyl)-(1-sulfanylidene-1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 88700625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).