(NZ)-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-fluorobenzenesulfonamide

C19H21FN2O5S2 — CID 16937965

IUPAC(NZ)-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-fluorobenzenesulfonamide
SMILESCCOCCn1/c(=N/S(=O)(=O)c2ccc(F)cc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C19H21FN2O5S2/c1-4-27-10-9-22-15-11-16(25-2)17(26-3)12-18(15)28-19(22)21-29(23,24)14-7-5-13(20)6-8-14/h5-8,11-12H,4,9-10H2,1-3H3/b21-19-
InChIKeySRDJZTQHWKPRSM-VZCXRCSSSA-N
MW440.52 g/mol
LogP3.19
Rot. Bonds8

About (NZ)-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-fluorobenzenesulfonamide

(NZ)-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-fluorobenzenesulfonamide (PubChem CID 16937965) has the molecular formula C19H21FN2O5S2 and a molecular weight of 440.52 g/mol. Its IUPAC name is (NZ)-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name(NZ)-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-fluorobenzenesulfonamide
PubChem CID16937965
Molecular FormulaC19H21FN2O5S2
Molecular Weight440.52 g/mol
Exact Mass440.09
IUPAC Name(NZ)-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-fluorobenzenesulfonamide
SMILESCCOCCn1/c(=N/S(=O)(=O)c2ccc(F)cc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C19H21FN2O5S2/c1-4-27-10-9-22-15-11-16(25-2)17(26-3)12-18(15)28-19(22)21-29(23,24)14-7-5-13(20)6-8-14/h5-8,11-12H,4,9-10H2,1-3H3/b21-19-
InChIKeySRDJZTQHWKPRSM-VZCXRCSSSA-N
XLogP3.19
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(NZ)-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937972
N-[(2Z)-3-(2-ethoxyethyl)-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide
CID 16937867
(NZ)-4-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937747
(NZ)-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methoxybenzenesulfonamide
CID 16937445
(2Z)-3-(2-ethoxyethyl)-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazole-6-sulfonamide
CID 16937449
4-fluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 40892187
(NZ)-N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937019
4-chloro-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 40892013
4-fluoro-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 40892178
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 40849548
N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide
CID 40892134
(NZ)-4-methoxy-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937557

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-fluorobenzenesulfonamide?
The IUPAC name of (NZ)-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-fluorobenzenesulfonamide (CID 16937965) is (NZ)-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-fluorobenzenesulfonamide.
What is the SMILES notation for (NZ)-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-fluorobenzenesulfonamide?
The canonical SMILES for (NZ)-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-fluorobenzenesulfonamide is CCOCCn1/c(=N/S(=O)(=O)c2ccc(F)cc2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of (NZ)-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-fluorobenzenesulfonamide?
The InChIKey is SRDJZTQHWKPRSM-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H21FN2O5S2/c1-4-27-10-9-22-15-11-16(25-2)17(26-3)12-18(15)28-19(22)21-29(23,24)14-7-5-13(20)6-8-14/h5-8,11-12H,4,9-10H2,1-3H3/b21-19-.
What are the key properties of (NZ)-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-fluorobenzenesulfonamide?
(NZ)-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-fluorobenzenesulfonamide has a molecular weight of 440.52 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[3-(2-ethoxyethyl)-5,6-dimethoxy-1,3-benzothiazol-2-ylidene]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 16937965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).