N-[4-methoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide

C22H20N2O4S2 — CID 10275005

IUPACN-[4-methoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
SMILESCOc1ccc2nc(C3(OC)C=CC(=NS(=O)(=O)c4ccc(C)cc4)C=C3)sc2c1
InChIInChI=1S/C22H20N2O4S2/c1-15-4-7-18(8-5-15)30(25,26)24-16-10-12-22(28-3,13-11-16)21-23-19-9-6-17(27-2)14-20(19)29-21/h4-14H,1-3H3/b24-16-
InChIKeyRZYMAXDSGSSNMP-JLPGSUDCSA-N
MW440.55 g/mol
LogP4.41
Rot. Bonds5

About N-[4-methoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide

N-[4-methoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide (PubChem CID 10275005) has the molecular formula C22H20N2O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is N-[4-methoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-methoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
PubChem CID10275005
Molecular FormulaC22H20N2O4S2
Molecular Weight440.55 g/mol
Exact Mass440.09
IUPAC NameN-[4-methoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide
SMILESCOc1ccc2nc(C3(OC)C=CC(=NS(=O)(=O)c4ccc(C)cc4)C=C3)sc2c1
InChIInChI=1S/C22H20N2O4S2/c1-15-4-7-18(8-5-15)30(25,26)24-16-10-12-22(28-3,13-11-16)21-23-19-9-6-17(27-2)14-20(19)29-21/h4-14H,1-3H3/b24-16-
InChIKeyRZYMAXDSGSSNMP-JLPGSUDCSA-N
XLogP4.41
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-methoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide (CID 10275005) is N-[4-methoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-methoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-methoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide is COc1ccc2nc(C3(OC)C=CC(=NS(=O)(=O)c4ccc(C)cc4)C=C3)sc2c1.
What is the InChIKey of N-[4-methoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide?
The InChIKey is RZYMAXDSGSSNMP-JLPGSUDCSA-N. The full InChI is InChI=1S/C22H20N2O4S2/c1-15-4-7-18(8-5-15)30(25,26)24-16-10-12-22(28-3,13-11-16)21-23-19-9-6-17(27-2)14-20(19)29-21/h4-14H,1-3H3/b24-16-.
What are the key properties of N-[4-methoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide?
N-[4-methoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide has a molecular weight of 440.55 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-4-(6-methoxy-1,3-benzothiazol-2-yl)cyclohexa-2,5-dien-1-ylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10275005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).