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

C18H19ClN2O3S2 — CID 40892013

IUPAC4-chloro-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
SMILESCCOCCn1c(=NS(=O)(=O)c2ccc(Cl)cc2)sc2cc(C)ccc21
InChIInChI=1S/C18H19ClN2O3S2/c1-3-24-11-10-21-16-9-4-13(2)12-17(16)25-18(21)20-26(22,23)15-7-5-14(19)6-8-15/h4-9,12H,3,10-11H2,1-2H3
InChIKeyVVNLYJGUDLUECB-UHFFFAOYSA-N
MW410.95 g/mol
LogP3.99
Rot. Bonds6

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

4-chloro-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide (PubChem CID 40892013) has the molecular formula C18H19ClN2O3S2 and a molecular weight of 410.95 g/mol. Its IUPAC name is 4-chloro-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
PubChem CID40892013
Molecular FormulaC18H19ClN2O3S2
Molecular Weight410.95 g/mol
Exact Mass410.05
IUPAC Name4-chloro-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
SMILESCCOCCn1c(=NS(=O)(=O)c2ccc(Cl)cc2)sc2cc(C)ccc21
InChIInChI=1S/C18H19ClN2O3S2/c1-3-24-11-10-21-16-9-4-13(2)12-17(16)25-18(21)20-26(22,23)15-7-5-14(19)6-8-15/h4-9,12H,3,10-11H2,1-2H3
InChIKeyVVNLYJGUDLUECB-UHFFFAOYSA-N
XLogP3.99
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(NZ)-4-chloro-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937639
(NZ)-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methoxybenzenesulfonamide
CID 16937445
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 40849548
N-[3-(2-ethoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide
CID 40849546
(NZ)-N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937019
ethyl 2-(4-chlorophenyl)sulfonylimino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 40892001
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-chlorobenzenesulfonamide
CID 40892005
(2Z)-3-(2-ethoxyethyl)-2-(4-methoxyphenyl)sulfonylimino-1,3-benzothiazole-6-sulfonamide
CID 16937449
ethyl 2-[(2Z)-6-chloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937261
2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide
CID 40892566
ethyl 2-[6-chloro-2-(4-chlorophenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40892048
ethyl 2-[(2Z)-6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 16937257

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide (CID 40892013) is 4-chloro-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide is CCOCCn1c(=NS(=O)(=O)c2ccc(Cl)cc2)sc2cc(C)ccc21.
What is the InChIKey of 4-chloro-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide?
The InChIKey is VVNLYJGUDLUECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S2/c1-3-24-11-10-21-16-9-4-13(2)12-17(16)25-18(21)20-26(22,23)15-7-5-14(19)6-8-15/h4-9,12H,3,10-11H2,1-2H3.
What are the key properties of 4-chloro-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide?
4-chloro-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide has a molecular weight of 410.95 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 40892013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).