5-oxo-3-N,8-N-di(propan-2-yl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide

C18H20N4O3S2 — CID 6624255

IUPAC5-oxo-3-N,8-N-di(propan-2-yl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
SMILESCC(C)NC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NC(C)C)sc(=S)n3c2c1
InChIInChI=1S/C18H20N4O3S2/c1-8(2)19-15(23)10-5-6-11-12(7-10)22-14(21-16(11)24)13(27-18(22)26)17(25)20-9(3)4/h5-9H,1-4H3,(H,19,23)(H,20,25)(H,21,24)
InChIKeyBNYSGRJVAJDTKF-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.85
Rot. Bonds4

About 5-oxo-3-N,8-N-di(propan-2-yl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide

5-oxo-3-N,8-N-di(propan-2-yl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide (PubChem CID 6624255) has the molecular formula C18H20N4O3S2 and a molecular weight of 404.52 g/mol. Its IUPAC name is 5-oxo-3-N,8-N-di(propan-2-yl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide.

Molecular Properties

Compound Name5-oxo-3-N,8-N-di(propan-2-yl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
PubChem CID6624255
Molecular FormulaC18H20N4O3S2
Molecular Weight404.52 g/mol
Exact Mass404.10
IUPAC Name5-oxo-3-N,8-N-di(propan-2-yl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide
SMILESCC(C)NC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NC(C)C)sc(=S)n3c2c1
InChIInChI=1S/C18H20N4O3S2/c1-8(2)19-15(23)10-5-6-11-12(7-10)22-14(21-16(11)24)13(27-18(22)26)17(25)20-9(3)4/h5-9H,1-4H3,(H,19,23)(H,20,25)(H,21,24)
InChIKeyBNYSGRJVAJDTKF-UHFFFAOYSA-N
XLogP2.85
TPSA95.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.85
H-Bond Donors ≤ 53
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 5-oxo-3-N,8-N-di(propan-2-yl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?
The IUPAC name of 5-oxo-3-N,8-N-di(propan-2-yl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide (CID 6624255) is 5-oxo-3-N,8-N-di(propan-2-yl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide.
What is the SMILES notation for 5-oxo-3-N,8-N-di(propan-2-yl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?
The canonical SMILES for 5-oxo-3-N,8-N-di(propan-2-yl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide is CC(C)NC(=O)c1ccc2c(=O)[nH]c3c(C(=O)NC(C)C)sc(=S)n3c2c1.
What is the InChIKey of 5-oxo-3-N,8-N-di(propan-2-yl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?
The InChIKey is BNYSGRJVAJDTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S2/c1-8(2)19-15(23)10-5-6-11-12(7-10)22-14(21-16(11)24)13(27-18(22)26)17(25)20-9(3)4/h5-9H,1-4H3,(H,19,23)(H,20,25)(H,21,24).
What are the key properties of 5-oxo-3-N,8-N-di(propan-2-yl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide?
5-oxo-3-N,8-N-di(propan-2-yl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide has a molecular weight of 404.52 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-3-N,8-N-di(propan-2-yl)-1-sulfanylidene-4H-[1,3]thiazolo[3,4-a]quinazoline-3,8-dicarboxamide is sourced from PubChem (CID 6624255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).