2-[[5-[2-[[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C20H13Cl2FN6O3S3 — CID 66546946

About 2-[[5-[2-[[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-[2-[[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 66546946) has the molecular formula C20H13Cl2FN6O3S3 and a molecular weight of 571.47 g/mol. Its IUPAC name is 2-[[5-[2-[[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

• Compound Name: 2-[[5-[2-[[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
• PubChem CID: 66546946
• Molecular Formula: C20H13Cl2FN6O3S3
• Molecular Weight: 571.47 g/mol
• Exact Mass: 569.96
• IUPAC Name: 2-[[5-[2-[[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
• SMILES: O=C(O)CSc1nnc(SCC(=O)Nc2ccc3ncnc(Nc4cc(Cl)c(Cl)cc4F)c3c2)s1
• InChI: InChI=1S/C20H13Cl2FN6O3S3/c21-11-4-13(23)15(5-12(11)22)27-18-10-3-9(1-2-14(10)24-8-25-18)26-16(30)6-33-19-28-29-20(35-19)34-7-17(31)32/h1-5,8H,6-7H2,(H,26,30)(H,31,32)(H,24,25,27)
• InChIKey: RDKSJINFZOUYLK-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 129.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.47
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?

The IUPAC name of 2-[[5-[2-[[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 66546946) is 2-[[5-[2-[[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

What is the SMILES notation for 2-[[5-[2-[[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?

The canonical SMILES for 2-[[5-[2-[[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(SCC(=O)Nc2ccc3ncnc(Nc4cc(Cl)c(Cl)cc4F)c3c2)s1.

What is the InChIKey of 2-[[5-[2-[[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?

The InChIKey is RDKSJINFZOUYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2FN6O3S3/c21-11-4-13(23)15(5-12(11)22)27-18-10-3-9(1-2-14(10)24-8-25-18)26-16(30)6-33-19-28-29-20(35-19)34-7-17(31)32/h1-5,8H,6-7H2,(H,26,30)(H,31,32)(H,24,25,27).

What are the key properties of 2-[[5-[2-[[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?

2-[[5-[2-[[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 571.47 g/mol, XLogP of 5.58, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-[[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 66546946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).