N,N-diethyl-2-[3-(3-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide

C23H23N3O2S2 — CID 12006022

IUPACN,N-diethyl-2-[3-(3-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide
SMILESCCN(CC)C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3cccc(C)c3)c12
InChIInChI=1S/C23H23N3O2S2/c1-4-24(5-2)19(27)14-25-21-20(16-10-8-9-15(3)13-16)30-23(29)26(21)18-12-7-6-11-17(18)22(25)28/h6-13H,4-5,14H2,1-3H3
InChIKeyXVVXFBCVVMIHMA-UHFFFAOYSA-N
MW437.59 g/mol
LogP4.89
Rot. Bonds5

About N,N-diethyl-2-[3-(3-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide

N,N-diethyl-2-[3-(3-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide (PubChem CID 12006022) has the molecular formula C23H23N3O2S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is N,N-diethyl-2-[3-(3-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[3-(3-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide
PubChem CID12006022
Molecular FormulaC23H23N3O2S2
Molecular Weight437.59 g/mol
Exact Mass437.12
IUPAC NameN,N-diethyl-2-[3-(3-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide
SMILESCCN(CC)C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3cccc(C)c3)c12
InChIInChI=1S/C23H23N3O2S2/c1-4-24(5-2)19(27)14-25-21-20(16-10-8-9-15(3)13-16)30-23(29)26(21)18-12-7-6-11-17(18)22(25)28/h6-13H,4-5,14H2,1-3H3
InChIKeyXVVXFBCVVMIHMA-UHFFFAOYSA-N
XLogP4.89
TPSA46.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[3-(3-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[3-(3-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide (CID 12006022) is N,N-diethyl-2-[3-(3-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[3-(3-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[3-(3-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide is CCN(CC)C(=O)Cn1c(=O)c2ccccc2n2c(=S)sc(-c3cccc(C)c3)c12.
What is the InChIKey of N,N-diethyl-2-[3-(3-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide?
The InChIKey is XVVXFBCVVMIHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S2/c1-4-24(5-2)19(27)14-25-21-20(16-10-8-9-15(3)13-16)30-23(29)26(21)18-12-7-6-11-17(18)22(25)28/h6-13H,4-5,14H2,1-3H3.
What are the key properties of N,N-diethyl-2-[3-(3-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide?
N,N-diethyl-2-[3-(3-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide has a molecular weight of 437.59 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[3-(3-methylphenyl)-5-oxo-1-sulfanylidene-[1,3]thiazolo[3,4-a]quinazolin-4-yl]acetamide is sourced from PubChem (CID 12006022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).