(2Z)-2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)-2-(8-nitro-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazol-3-ylidene)ethanesulfonamide

C18H10N6O10S4 — CID 54743920

IUPAC(2Z)-2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)-2-(8-nitro-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazol-3-ylidene)ethanesulfonamide
SMILESO=C1/C(=C(/O)CS(=O)(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)S(=O)(=O)N=C2Sc3cc([N+](=O)[O-])ccc3N12
InChIInChI=1S/C18H10N6O10S4/c25-12(7-37(31,32)20-17-19-10-3-1-8(23(27)28)5-13(10)35-17)15-16(26)22-11-4-2-9(24(29)30)6-14(11)36-18(22)21-38(15,33)34/h1-6,25H,7H2,(H,19,20)/b15-12-
InChIKeyLIVFZODFOBSWFM-QINSGFPZSA-N
MW598.58 g/mol
LogP2.46
Rot. Bonds6

About (2Z)-2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)-2-(8-nitro-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazol-3-ylidene)ethanesulfonamide

(2Z)-2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)-2-(8-nitro-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazol-3-ylidene)ethanesulfonamide (PubChem CID 54743920) has the molecular formula C18H10N6O10S4 and a molecular weight of 598.58 g/mol. Its IUPAC name is (2Z)-2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)-2-(8-nitro-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazol-3-ylidene)ethanesulfonamide.

Molecular Properties

Compound Name(2Z)-2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)-2-(8-nitro-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazol-3-ylidene)ethanesulfonamide
PubChem CID54743920
Molecular FormulaC18H10N6O10S4
Molecular Weight598.58 g/mol
Exact Mass597.93
IUPAC Name(2Z)-2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)-2-(8-nitro-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazol-3-ylidene)ethanesulfonamide
SMILESO=C1/C(=C(/O)CS(=O)(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)S(=O)(=O)N=C2Sc3cc([N+](=O)[O-])ccc3N12
InChIInChI=1S/C18H10N6O10S4/c25-12(7-37(31,32)20-17-19-10-3-1-8(23(27)28)5-13(10)35-17)15-16(26)22-11-4-2-9(24(29)30)6-14(11)36-18(22)21-38(15,33)34/h1-6,25H,7H2,(H,19,20)/b15-12-
InChIKeyLIVFZODFOBSWFM-QINSGFPZSA-N
XLogP2.46
TPSA232.38 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.58
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2Z)-2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)-2-(8-nitro-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazol-3-ylidene)ethanesulfonamide with MolForge

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Related Compounds

1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide
CID 63665732
4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 4180216
N-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154321
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
3-[2-carboxyethyl-(6-nitro-1,3-benzothiazol-2-yl)amino]propanoic acid
CID 2852708
N-[3-(benzimidazol-1-yl)propyl]-6-nitro-1,3-benzothiazol-2-amine
CID 56575994
1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549201
1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 58681279
(2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 940073
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)-2-(8-nitro-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazol-3-ylidene)ethanesulfonamide?
The IUPAC name of (2Z)-2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)-2-(8-nitro-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazol-3-ylidene)ethanesulfonamide (CID 54743920) is (2Z)-2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)-2-(8-nitro-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazol-3-ylidene)ethanesulfonamide.
What is the SMILES notation for (2Z)-2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)-2-(8-nitro-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazol-3-ylidene)ethanesulfonamide?
The canonical SMILES for (2Z)-2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)-2-(8-nitro-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazol-3-ylidene)ethanesulfonamide is O=C1/C(=C(/O)CS(=O)(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)S(=O)(=O)N=C2Sc3cc([N+](=O)[O-])ccc3N12.
What is the InChIKey of (2Z)-2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)-2-(8-nitro-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazol-3-ylidene)ethanesulfonamide?
The InChIKey is LIVFZODFOBSWFM-QINSGFPZSA-N. The full InChI is InChI=1S/C18H10N6O10S4/c25-12(7-37(31,32)20-17-19-10-3-1-8(23(27)28)5-13(10)35-17)15-16(26)22-11-4-2-9(24(29)30)6-14(11)36-18(22)21-38(15,33)34/h1-6,25H,7H2,(H,19,20)/b15-12-.
What are the key properties of (2Z)-2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)-2-(8-nitro-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazol-3-ylidene)ethanesulfonamide?
(2Z)-2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)-2-(8-nitro-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazol-3-ylidene)ethanesulfonamide has a molecular weight of 598.58 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-hydroxy-N-(6-nitro-1,3-benzothiazol-2-yl)-2-(8-nitro-2,2,4-trioxo-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazol-3-ylidene)ethanesulfonamide is sourced from PubChem (CID 54743920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).