N-(1,3-benzothiazol-5-yl)-2,2-dimethyl-3-methylidene-1,1-dioxothieno[2,3-g]quinolin-8-amine

C21H17N3O2S2 — CID 156566099

IUPACN-(1,3-benzothiazol-5-yl)-2,2-dimethyl-3-methylidene-1,1-dioxothieno[2,3-g]quinolin-8-amine
SMILESC=C1c2cc3nccc(Nc4ccc5scnc5c4)c3cc2S(=O)(=O)C1(C)C
InChIInChI=1S/C21H17N3O2S2/c1-12-14-9-17-15(10-20(14)28(25,26)21(12,2)3)16(6-7-22-17)24-13-4-5-19-18(8-13)23-11-27-19/h4-11H,1H2,2-3H3,(H,22,24)
InChIKeyLEXIJROKOMKKCA-UHFFFAOYSA-N
MW407.52 g/mol
LogP5.17
Rot. Bonds2

About N-(1,3-benzothiazol-5-yl)-2,2-dimethyl-3-methylidene-1,1-dioxothieno[2,3-g]quinolin-8-amine

N-(1,3-benzothiazol-5-yl)-2,2-dimethyl-3-methylidene-1,1-dioxothieno[2,3-g]quinolin-8-amine (PubChem CID 156566099) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-(1,3-benzothiazol-5-yl)-2,2-dimethyl-3-methylidene-1,1-dioxothieno[2,3-g]quinolin-8-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-5-yl)-2,2-dimethyl-3-methylidene-1,1-dioxothieno[2,3-g]quinolin-8-amine
PubChem CID156566099
Molecular FormulaC21H17N3O2S2
Molecular Weight407.52 g/mol
Exact Mass407.08
IUPAC NameN-(1,3-benzothiazol-5-yl)-2,2-dimethyl-3-methylidene-1,1-dioxothieno[2,3-g]quinolin-8-amine
SMILESC=C1c2cc3nccc(Nc4ccc5scnc5c4)c3cc2S(=O)(=O)C1(C)C
InChIInChI=1S/C21H17N3O2S2/c1-12-14-9-17-15(10-20(14)28(25,26)21(12,2)3)16(6-7-22-17)24-13-4-5-19-18(8-13)23-11-27-19/h4-11H,1H2,2-3H3,(H,22,24)
InChIKeyLEXIJROKOMKKCA-UHFFFAOYSA-N
XLogP5.17
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-5-yl)-2,2-dimethyl-3-methylidene-1,1-dioxothieno[2,3-g]quinolin-8-amine?
The IUPAC name of N-(1,3-benzothiazol-5-yl)-2,2-dimethyl-3-methylidene-1,1-dioxothieno[2,3-g]quinolin-8-amine (CID 156566099) is N-(1,3-benzothiazol-5-yl)-2,2-dimethyl-3-methylidene-1,1-dioxothieno[2,3-g]quinolin-8-amine.
What is the SMILES notation for N-(1,3-benzothiazol-5-yl)-2,2-dimethyl-3-methylidene-1,1-dioxothieno[2,3-g]quinolin-8-amine?
The canonical SMILES for N-(1,3-benzothiazol-5-yl)-2,2-dimethyl-3-methylidene-1,1-dioxothieno[2,3-g]quinolin-8-amine is C=C1c2cc3nccc(Nc4ccc5scnc5c4)c3cc2S(=O)(=O)C1(C)C.
What is the InChIKey of N-(1,3-benzothiazol-5-yl)-2,2-dimethyl-3-methylidene-1,1-dioxothieno[2,3-g]quinolin-8-amine?
The InChIKey is LEXIJROKOMKKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2S2/c1-12-14-9-17-15(10-20(14)28(25,26)21(12,2)3)16(6-7-22-17)24-13-4-5-19-18(8-13)23-11-27-19/h4-11H,1H2,2-3H3,(H,22,24).
What are the key properties of N-(1,3-benzothiazol-5-yl)-2,2-dimethyl-3-methylidene-1,1-dioxothieno[2,3-g]quinolin-8-amine?
N-(1,3-benzothiazol-5-yl)-2,2-dimethyl-3-methylidene-1,1-dioxothieno[2,3-g]quinolin-8-amine has a molecular weight of 407.52 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-5-yl)-2,2-dimethyl-3-methylidene-1,1-dioxothieno[2,3-g]quinolin-8-amine is sourced from PubChem (CID 156566099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).