(NE)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-methylbenzenesulfonamide

C20H18N2O2S2 — CID 16841599

IUPAC(NE)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
SMILESCCn1/c(=N\S(=O)(=O)c2ccc(C)cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C20H18N2O2S2/c1-3-22-18-13-10-15-6-4-5-7-17(15)19(18)25-20(22)21-26(23,24)16-11-8-14(2)9-12-16/h4-13H,3H2,1-2H3/b21-20+
InChIKeyOMXXCBVSVFLKMN-QZQOTICOSA-N
MW382.51 g/mol
LogP4.47
Rot. Bonds3

About (NE)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-methylbenzenesulfonamide

(NE)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-methylbenzenesulfonamide (PubChem CID 16841599) has the molecular formula C20H18N2O2S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is (NE)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NE)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
PubChem CID16841599
Molecular FormulaC20H18N2O2S2
Molecular Weight382.51 g/mol
Exact Mass382.08
IUPAC Name(NE)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
SMILESCCn1/c(=N\S(=O)(=O)c2ccc(C)cc2)sc2c3ccccc3ccc21
InChIInChI=1S/C20H18N2O2S2/c1-3-22-18-13-10-15-6-4-5-7-17(15)19(18)25-20(22)21-26(23,24)16-11-8-14(2)9-12-16/h4-13H,3H2,1-2H3/b21-20+
InChIKeyOMXXCBVSVFLKMN-QZQOTICOSA-N
XLogP4.47
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-methylbenzenesulfonamide?
The IUPAC name of (NE)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-methylbenzenesulfonamide (CID 16841599) is (NE)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-methylbenzenesulfonamide.
What is the SMILES notation for (NE)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-methylbenzenesulfonamide?
The canonical SMILES for (NE)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-methylbenzenesulfonamide is CCn1/c(=N\S(=O)(=O)c2ccc(C)cc2)sc2c3ccccc3ccc21.
What is the InChIKey of (NE)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-methylbenzenesulfonamide?
The InChIKey is OMXXCBVSVFLKMN-QZQOTICOSA-N. The full InChI is InChI=1S/C20H18N2O2S2/c1-3-22-18-13-10-15-6-4-5-7-17(15)19(18)25-20(22)21-26(23,24)16-11-8-14(2)9-12-16/h4-13H,3H2,1-2H3/b21-20+.
What are the key properties of (NE)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-methylbenzenesulfonamide?
(NE)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-methylbenzenesulfonamide has a molecular weight of 382.51 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(3-ethylbenzo[g][1,3]benzothiazol-2-ylidene)-4-methylbenzenesulfonamide is sourced from PubChem (CID 16841599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).