N-[4-(4,4-dimethyl-1-sulfanylidene-5H-[1,2]thiazolo[5,4-c]quinolin-2-yl)phenyl]acetamide

C20H19N3OS2 — CID 1007290

IUPACN-[4-(4,4-dimethyl-1-sulfanylidene-5H-[1,2]thiazolo[5,4-c]quinolin-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-n2sc3c(c2=S)-c2ccccc2NC3(C)C)cc1
InChIInChI=1S/C20H19N3OS2/c1-12(24)21-13-8-10-14(11-9-13)23-19(25)17-15-6-4-5-7-16(15)22-20(2,3)18(17)26-23/h4-11,22H,1-3H3,(H,21,24)
InChIKeyVZZDTRZUVYOZBU-UHFFFAOYSA-N
MW381.53 g/mol
LogP5.55
Rot. Bonds2

About N-[4-(4,4-dimethyl-1-sulfanylidene-5H-[1,2]thiazolo[5,4-c]quinolin-2-yl)phenyl]acetamide

N-[4-(4,4-dimethyl-1-sulfanylidene-5H-[1,2]thiazolo[5,4-c]quinolin-2-yl)phenyl]acetamide (PubChem CID 1007290) has the molecular formula C20H19N3OS2 and a molecular weight of 381.53 g/mol. Its IUPAC name is N-[4-(4,4-dimethyl-1-sulfanylidene-5H-[1,2]thiazolo[5,4-c]quinolin-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(4,4-dimethyl-1-sulfanylidene-5H-[1,2]thiazolo[5,4-c]quinolin-2-yl)phenyl]acetamide
PubChem CID1007290
Molecular FormulaC20H19N3OS2
Molecular Weight381.53 g/mol
Exact Mass381.10
IUPAC NameN-[4-(4,4-dimethyl-1-sulfanylidene-5H-[1,2]thiazolo[5,4-c]quinolin-2-yl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(-n2sc3c(c2=S)-c2ccccc2NC3(C)C)cc1
InChIInChI=1S/C20H19N3OS2/c1-12(24)21-13-8-10-14(11-9-13)23-19(25)17-15-6-4-5-7-16(15)22-20(2,3)18(17)26-23/h4-11,22H,1-3H3,(H,21,24)
InChIKeyVZZDTRZUVYOZBU-UHFFFAOYSA-N
XLogP5.55
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.53
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_65A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,4-dimethyl-1-sulfanylidene-5H-[1,2]thiazolo[5,4-c]quinolin-2-yl)phenyl]acetamide?
The IUPAC name of N-[4-(4,4-dimethyl-1-sulfanylidene-5H-[1,2]thiazolo[5,4-c]quinolin-2-yl)phenyl]acetamide (CID 1007290) is N-[4-(4,4-dimethyl-1-sulfanylidene-5H-[1,2]thiazolo[5,4-c]quinolin-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-(4,4-dimethyl-1-sulfanylidene-5H-[1,2]thiazolo[5,4-c]quinolin-2-yl)phenyl]acetamide?
The canonical SMILES for N-[4-(4,4-dimethyl-1-sulfanylidene-5H-[1,2]thiazolo[5,4-c]quinolin-2-yl)phenyl]acetamide is CC(=O)Nc1ccc(-n2sc3c(c2=S)-c2ccccc2NC3(C)C)cc1.
What is the InChIKey of N-[4-(4,4-dimethyl-1-sulfanylidene-5H-[1,2]thiazolo[5,4-c]quinolin-2-yl)phenyl]acetamide?
The InChIKey is VZZDTRZUVYOZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS2/c1-12(24)21-13-8-10-14(11-9-13)23-19(25)17-15-6-4-5-7-16(15)22-20(2,3)18(17)26-23/h4-11,22H,1-3H3,(H,21,24).
What are the key properties of N-[4-(4,4-dimethyl-1-sulfanylidene-5H-[1,2]thiazolo[5,4-c]quinolin-2-yl)phenyl]acetamide?
N-[4-(4,4-dimethyl-1-sulfanylidene-5H-[1,2]thiazolo[5,4-c]quinolin-2-yl)phenyl]acetamide has a molecular weight of 381.53 g/mol, XLogP of 5.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,4-dimethyl-1-sulfanylidene-5H-[1,2]thiazolo[5,4-c]quinolin-2-yl)phenyl]acetamide is sourced from PubChem (CID 1007290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).