(NZ)-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methoxybenzenesulfonamide

C18H19ClN2O4S2 — CID 16937445

IUPAC(NZ)-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methoxybenzenesulfonamide
SMILESCCOCCn1/c(=N/S(=O)(=O)c2ccc(OC)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C18H19ClN2O4S2/c1-3-25-11-10-21-16-9-4-13(19)12-17(16)26-18(21)20-27(22,23)15-7-5-14(24-2)6-8-15/h4-9,12H,3,10-11H2,1-2H3/b20-18-
InChIKeyLWZOGKMDWNNNOU-ZZEZOPTASA-N
MW426.95 g/mol
LogP3.69
Rot. Bonds7

About (NZ)-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methoxybenzenesulfonamide

(NZ)-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methoxybenzenesulfonamide (PubChem CID 16937445) has the molecular formula C18H19ClN2O4S2 and a molecular weight of 426.95 g/mol. Its IUPAC name is (NZ)-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name(NZ)-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methoxybenzenesulfonamide
PubChem CID16937445
Molecular FormulaC18H19ClN2O4S2
Molecular Weight426.95 g/mol
Exact Mass426.05
IUPAC Name(NZ)-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methoxybenzenesulfonamide
SMILESCCOCCn1/c(=N/S(=O)(=O)c2ccc(OC)cc2)sc2cc(Cl)ccc21
InChIInChI=1S/C18H19ClN2O4S2/c1-3-25-11-10-21-16-9-4-13(19)12-17(16)26-18(21)20-27(22,23)15-7-5-14(24-2)6-8-15/h4-9,12H,3,10-11H2,1-2H3/b20-18-
InChIKeyLWZOGKMDWNNNOU-ZZEZOPTASA-N
XLogP3.69
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2Z)-3-(2-ethoxyethyl)-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazole-6-sulfonamide
CID 16937449
4-chloro-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 40892013
(NZ)-4-methoxy-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937438
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 40849548
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045396
(NZ)-N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937019
N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 40891775
(NZ)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937386
N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16863166
(NZ)-4-chloro-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937639
(NZ)-4-methoxy-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937557
(NZ)-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-fluorobenzenesulfonamide
CID 16937965

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methoxybenzenesulfonamide?
The IUPAC name of (NZ)-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methoxybenzenesulfonamide (CID 16937445) is (NZ)-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methoxybenzenesulfonamide.
What is the SMILES notation for (NZ)-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methoxybenzenesulfonamide?
The canonical SMILES for (NZ)-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methoxybenzenesulfonamide is CCOCCn1/c(=N/S(=O)(=O)c2ccc(OC)cc2)sc2cc(Cl)ccc21.
What is the InChIKey of (NZ)-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methoxybenzenesulfonamide?
The InChIKey is LWZOGKMDWNNNOU-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H19ClN2O4S2/c1-3-25-11-10-21-16-9-4-13(19)12-17(16)26-18(21)20-27(22,23)15-7-5-14(24-2)6-8-15/h4-9,12H,3,10-11H2,1-2H3/b20-18-.
What are the key properties of (NZ)-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methoxybenzenesulfonamide?
(NZ)-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methoxybenzenesulfonamide has a molecular weight of 426.95 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 16937445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).