(4aR,9aR)-1-chloro-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4a,9a-dihydroanthracene-9,10-dione

C21H12ClN3O6S — CID 98196473

IUPAC(4aR,9aR)-1-chloro-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4a,9a-dihydroanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)[C@@H]2C=CC(NC3=NS(=O)(=O)c4cc([N+](=O)[O-])ccc43)=C(Cl)[C@@H]12
InChIInChI=1S/C21H12ClN3O6S/c22-18-15(8-7-14-17(18)20(27)12-4-2-1-3-11(12)19(14)26)23-21-13-6-5-10(25(28)29)9-16(13)32(30,31)24-21/h1-9,14,17H,(H,23,24)/t14-,17+/m1/s1
InChIKeyXCYXJSNBCYENDD-PBHICJAKSA-N
MW469.86 g/mol
LogP2.97
Rot. Bonds2

About (4aR,9aR)-1-chloro-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4a,9a-dihydroanthracene-9,10-dione

(4aR,9aR)-1-chloro-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4a,9a-dihydroanthracene-9,10-dione (PubChem CID 98196473) has the molecular formula C21H12ClN3O6S and a molecular weight of 469.86 g/mol. Its IUPAC name is (4aR,9aR)-1-chloro-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4a,9a-dihydroanthracene-9,10-dione.

Molecular Properties

Compound Name(4aR,9aR)-1-chloro-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4a,9a-dihydroanthracene-9,10-dione
PubChem CID98196473
Molecular FormulaC21H12ClN3O6S
Molecular Weight469.86 g/mol
Exact Mass469.01
IUPAC Name(4aR,9aR)-1-chloro-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4a,9a-dihydroanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)[C@@H]2C=CC(NC3=NS(=O)(=O)c4cc([N+](=O)[O-])ccc43)=C(Cl)[C@@H]12
InChIInChI=1S/C21H12ClN3O6S/c22-18-15(8-7-14-17(18)20(27)12-4-2-1-3-11(12)19(14)26)23-21-13-6-5-10(25(28)29)9-16(13)32(30,31)24-21/h1-9,14,17H,(H,23,24)/t14-,17+/m1/s1
InChIKeyXCYXJSNBCYENDD-PBHICJAKSA-N
XLogP2.97
TPSA135.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.86
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4aR,9aR)-1-chloro-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4a,9a-dihydroanthracene-9,10-dione with MolForge

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Related Compounds

N-(2-ethoxyphenyl)-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 3941145
azanium 6-nitro-1,1-dioxo-1,2-benzothiazol-3-olate
CID 110209394
3-chloro-7-nitro-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 97180591
3-naphthalen-1-yloxy-6-nitro-1,2-benzothiazole 1,1-dioxide
CID 71296428
3-(2-methoxyphenoxy)-6-nitro-1,2-benzothiazole 1,1-dioxide
CID 2841116
N-(2-methyl-6-nitrophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 71296505
6-nitro-1,1-dioxo-N,N-bis(2-phenoxyethyl)-1,2-benzothiazol-3-amine
CID 71296474
[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] 4-nitrobenzoate
CID 21213642
(4aS,9aR)-7-nitro-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid
CID 98055428
5-nitro-2-phenylindene-1,3-dione
CID 12776975
(2R)-5-nitro-2-pyridin-2-ylindene-1,3-dione
CID 98115653
6-nitro-1,1-dioxo-2-phenyl-1,2-benzothiazol-3-one
CID 627605

Frequently Asked Questions

What is the IUPAC name of (4aR,9aR)-1-chloro-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4a,9a-dihydroanthracene-9,10-dione?
The IUPAC name of (4aR,9aR)-1-chloro-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4a,9a-dihydroanthracene-9,10-dione (CID 98196473) is (4aR,9aR)-1-chloro-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4a,9a-dihydroanthracene-9,10-dione.
What is the SMILES notation for (4aR,9aR)-1-chloro-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4a,9a-dihydroanthracene-9,10-dione?
The canonical SMILES for (4aR,9aR)-1-chloro-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4a,9a-dihydroanthracene-9,10-dione is O=C1c2ccccc2C(=O)[C@@H]2C=CC(NC3=NS(=O)(=O)c4cc([N+](=O)[O-])ccc43)=C(Cl)[C@@H]12.
What is the InChIKey of (4aR,9aR)-1-chloro-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4a,9a-dihydroanthracene-9,10-dione?
The InChIKey is XCYXJSNBCYENDD-PBHICJAKSA-N. The full InChI is InChI=1S/C21H12ClN3O6S/c22-18-15(8-7-14-17(18)20(27)12-4-2-1-3-11(12)19(14)26)23-21-13-6-5-10(25(28)29)9-16(13)32(30,31)24-21/h1-9,14,17H,(H,23,24)/t14-,17+/m1/s1.
What are the key properties of (4aR,9aR)-1-chloro-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4a,9a-dihydroanthracene-9,10-dione?
(4aR,9aR)-1-chloro-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4a,9a-dihydroanthracene-9,10-dione has a molecular weight of 469.86 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9aR)-1-chloro-2-[(6-nitro-1,1-dioxo-1,2-benzothiazol-3-yl)amino]-4a,9a-dihydroanthracene-9,10-dione is sourced from PubChem (CID 98196473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).