N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide

C21H17N3O5S3 — CID 41126177

IUPACN-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCSCCn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C21H17N3O5S3/c1-30-7-4-23-14-10-15-16(29-6-5-28-15)11-18(14)32-21(23)22-20(25)19-9-12-8-13(24(26)27)2-3-17(12)31-19/h2-3,8-11H,4-7H2,1H3/b22-21-
InChIKeyBOTUWQGKQQJOLN-DQRAZIAOSA-N
MW487.58 g/mol
LogP4.70
Rot. Bonds5

About N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide

N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 41126177) has the molecular formula C21H17N3O5S3 and a molecular weight of 487.58 g/mol. Its IUPAC name is N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID41126177
Molecular FormulaC21H17N3O5S3
Molecular Weight487.58 g/mol
Exact Mass487.03
IUPAC NameN-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
SMILESCSCCn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cc3c(cc21)OCCO3
InChIInChI=1S/C21H17N3O5S3/c1-30-7-4-23-14-10-15-16(29-6-5-28-15)11-18(14)32-21(23)22-20(25)19-9-12-8-13(24(26)27)2-3-17(12)31-19/h2-3,8-11H,4-7H2,1H3/b22-21-
InChIKeyBOTUWQGKQQJOLN-DQRAZIAOSA-N
XLogP4.70
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
CID 30680386
N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]thiophene-2-carboxamide
CID 41126154
N-[7-(2-methylsulfanylethyl)-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene]-5-nitrofuran-2-carboxamide
CID 41126046
N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)-5-nitro-1-benzothiophene-2-carboxamide
CID 43983991
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125182
N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-4-phenylbenzamide
CID 30680592
4-(dimethylsulfamoyl)-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide
CID 41126158
N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]butanamide
CID 41126205
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]acetamide
CID 41125178
4-benzyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide
CID 30680594
N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)-3,5-dinitrobenzamide
CID 42388269
2-ethylsulfanyl-N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]benzamide
CID 41126239

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide (CID 41126177) is N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide is CSCCn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cc3c(cc21)OCCO3.
What is the InChIKey of N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is BOTUWQGKQQJOLN-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H17N3O5S3/c1-30-7-4-23-14-10-15-16(29-6-5-28-15)11-18(14)32-21(23)22-20(25)19-9-12-8-13(24(26)27)2-3-17(12)31-19/h2-3,8-11H,4-7H2,1H3/b22-21-.
What are the key properties of N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide?
N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 487.58 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylsulfanylethyl)-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 41126177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).