methyl 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate

C21H19N5O3S2 — CID 135408010

About methyl 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135408010) has the molecular formula C21H19N5O3S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is methyl 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
• PubChem CID: 135408010
• Molecular Formula: C21H19N5O3S2
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.09
• IUPAC Name: methyl 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate
• SMILES: CCc1ccc(Nc2nnc(SCc3nc4cc(C(=O)OC)ccc4c(=O)[nH]3)s2)cc1
• InChI: InChI=1S/C21H19N5O3S2/c1-3-12-4-7-14(8-5-12)22-20-25-26-21(31-20)30-11-17-23-16-10-13(19(28)29-2)6-9-15(16)18(27)24-17/h4-10H,3,11H2,1-2H3,(H,22,25)(H,23,24,27)
• InChIKey: STDFKKRZYWIOLS-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?

The IUPAC name of methyl 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135408010) is methyl 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate.

What is the SMILES notation for methyl 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?

The canonical SMILES for methyl 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate is CCc1ccc(Nc2nnc(SCc3nc4cc(C(=O)OC)ccc4c(=O)[nH]3)s2)cc1.

What is the InChIKey of methyl 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?

The InChIKey is STDFKKRZYWIOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S2/c1-3-12-4-7-14(8-5-12)22-20-25-26-21(31-20)30-11-17-23-16-10-13(19(28)29-2)6-9-15(16)18(27)24-17/h4-10H,3,11H2,1-2H3,(H,22,25)(H,23,24,27).

What are the key properties of methyl 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate?

methyl 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 453.55 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135408010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).