N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide

C16H15N3O5S2 — CID 40891781

IUPACN-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
SMILESCCn1c(=NS(=O)(=O)c2ccc(OC)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H15N3O5S2/c1-3-18-14-9-4-11(19(20)21)10-15(14)25-16(18)17-26(22,23)13-7-5-12(24-2)6-8-13/h4-10H,3H2,1-2H3
InChIKeyCSXJMVIQTUQRJE-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.93
Rot. Bonds5

About N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide

N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide (PubChem CID 40891781) has the molecular formula C16H15N3O5S2 and a molecular weight of 393.45 g/mol. Its IUPAC name is N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
PubChem CID40891781
Molecular FormulaC16H15N3O5S2
Molecular Weight393.45 g/mol
Exact Mass393.05
IUPAC NameN-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
SMILESCCn1c(=NS(=O)(=O)c2ccc(OC)cc2)sc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C16H15N3O5S2/c1-3-18-14-9-4-11(19(20)21)10-15(14)25-16(18)17-26(22,23)13-7-5-12(24-2)6-8-13/h4-10H,3H2,1-2H3
InChIKeyCSXJMVIQTUQRJE-UHFFFAOYSA-N
XLogP2.93
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(NZ)-4-methoxy-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937493
(NZ)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937386
N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 40891775
N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide
CID 40892134
methyl 2-[(2Z)-2-(4-fluorophenyl)sulfonylimino-6-nitro-1,3-benzothiazol-3-yl]acetate
CID 16937881
(NZ)-4-methoxy-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937438
(NZ)-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide
CID 16937802
ethyl 2-[(2Z)-6-methoxy-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937481
(NZ)-4-fluoro-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937923
(2Z)-3-(2-ethoxyethyl)-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazole-6-sulfonamide
CID 16937449
ethyl 2-[(2Z)-2-(4-methoxyphenyl)sulfonylimino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 16937472
(NZ)-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methoxybenzenesulfonamide
CID 16937445

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide?
The IUPAC name of N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide (CID 40891781) is N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide is CCn1c(=NS(=O)(=O)c2ccc(OC)cc2)sc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide?
The InChIKey is CSXJMVIQTUQRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S2/c1-3-18-14-9-4-11(19(20)21)10-15(14)25-16(18)17-26(22,23)13-7-5-12(24-2)6-8-13/h4-10H,3H2,1-2H3.
What are the key properties of N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide?
N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide has a molecular weight of 393.45 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 40891781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).