1-[5-(cyclopropylmethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]propan-2-one;3-[[4-[3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one;1-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-[5-(2-oxopropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propan-2-one

C68H52Cl6F3N15O5S9 — CID 158218903

About 1-[5-(cyclopropylmethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]propan-2-one;3-[[4-[3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one;1-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-[5-(2-oxopropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propan-2-one

1-[5-(cyclopropylmethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]propan-2-one;3-[[4-[3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one;1-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-[5-(2-oxopropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propan-2-one (PubChem CID 158218903) has the molecular formula C68H52Cl6F3N15O5S9 and a molecular weight of 1717.58 g/mol. Its IUPAC name is 1-[5-(cyclopropylmethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]propan-2-one;3-[[4-[3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one;1-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-[5-(2-oxopropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[5-(cyclopropylmethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]propan-2-one;3-[[4-[3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one;1-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-[5-(2-oxopropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propan-2-one
• PubChem CID: 158218903
• Molecular Formula: C68H52Cl6F3N15O5S9
• Molecular Weight: 1717.58 g/mol
• Exact Mass: 1712.98
• IUPAC Name: 1-[5-(cyclopropylmethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]propan-2-one;3-[[4-[3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one;1-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-[5-(2-oxopropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propan-2-one
• SMILES: CC(=O)C(C)Sc1nn(CC(=O)Cc2ccc3ncnc(Nc4cc(Cl)c(Cl)cc4F)c3c2)c(=S)s1.CC(=O)CSc1nn(CC(=O)Cc2ccc3ncnc(Nc4cc(Cl)c(Cl)cc4F)c3c2)c(=S)s1.O=C(Cc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1)Cn1nc(SCC2CC2)sc1=S
• InChI: InChI=1S/C23H18Cl2FN5O2S3.C23H18Cl2FN5OS3.C22H16Cl2FN5O2S3/c1-11(32)12(2)35-22-30-31(23(34)36-22)9-14(33)5-13-3-4-19-15(6-13)21(28-10-27-19)29-20-8-17(25)16(24)7-18(20)26;24-16-7-18(26)20(8-17(16)25)29-21-15-6-13(3-4-19(15)27-11-28-21)5-14(32)9-31-23(33)35-22(30-31)34-10-12-1-2-12;1-11(31)9-34-21-29-30(22(33)35-21)8-13(32)4-12-2-3-18-14(5-12)20(27-10-26-18)28-19-7-16(24)15(23)6-17(19)25/h3-4,6-8,10,12H,5,9H2,1-2H3,(H,27,28,29);3-4,6-8,11-12H,1-2,5,9-10H2,(H,27,28,29);2-3,5-7,10H,4,8-9H2,1H3,(H,26,27,28)
• InChIKey: GCZSVIOETASGQV-UHFFFAOYSA-N
• XLogP: 20.11
• TPSA: 252.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1717.58
LogP ≤ 5	20.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyclopropylmethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]propan-2-one;3-[[4-[3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one;1-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-[5-(2-oxopropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propan-2-one?

The IUPAC name of 1-[5-(cyclopropylmethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]propan-2-one;3-[[4-[3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one;1-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-[5-(2-oxopropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propan-2-one (CID 158218903) is 1-[5-(cyclopropylmethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]propan-2-one;3-[[4-[3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one;1-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-[5-(2-oxopropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propan-2-one.

What is the SMILES notation for 1-[5-(cyclopropylmethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]propan-2-one;3-[[4-[3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one;1-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-[5-(2-oxopropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propan-2-one?

The canonical SMILES for 1-[5-(cyclopropylmethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]propan-2-one;3-[[4-[3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one;1-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-[5-(2-oxopropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propan-2-one is CC(=O)C(C)Sc1nn(CC(=O)Cc2ccc3ncnc(Nc4cc(Cl)c(Cl)cc4F)c3c2)c(=S)s1.CC(=O)CSc1nn(CC(=O)Cc2ccc3ncnc(Nc4cc(Cl)c(Cl)cc4F)c3c2)c(=S)s1.O=C(Cc1ccc2ncnc(Nc3cc(Cl)c(Cl)cc3F)c2c1)Cn1nc(SCC2CC2)sc1=S.

What is the InChIKey of 1-[5-(cyclopropylmethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]propan-2-one;3-[[4-[3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one;1-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-[5-(2-oxopropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propan-2-one?

The InChIKey is GCZSVIOETASGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2FN5O2S3.C23H18Cl2FN5OS3.C22H16Cl2FN5O2S3/c1-11(32)12(2)35-22-30-31(23(34)36-22)9-14(33)5-13-3-4-19-15(6-13)21(28-10-27-19)29-20-8-17(25)16(24)7-18(20)26;24-16-7-18(26)20(8-17(16)25)29-21-15-6-13(3-4-19(15)27-11-28-21)5-14(32)9-31-23(33)35-22(30-31)34-10-12-1-2-12;1-11(31)9-34-21-29-30(22(33)35-21)8-13(32)4-12-2-3-18-14(5-12)20(27-10-26-18)28-19-7-16(24)15(23)6-17(19)25/h3-4,6-8,10,12H,5,9H2,1-2H3,(H,27,28,29);3-4,6-8,11-12H,1-2,5,9-10H2,(H,27,28,29);2-3,5-7,10H,4,8-9H2,1H3,(H,26,27,28).

What are the key properties of 1-[5-(cyclopropylmethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]propan-2-one;3-[[4-[3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one;1-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-[5-(2-oxopropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propan-2-one?

1-[5-(cyclopropylmethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]propan-2-one;3-[[4-[3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one;1-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-[5-(2-oxopropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propan-2-one has a molecular weight of 1717.58 g/mol, XLogP of 20.11, 27 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(cyclopropylmethylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]-3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]propan-2-one;3-[[4-[3-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-2-oxopropyl]-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]butan-2-one;1-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-3-[5-(2-oxopropylsulfanyl)-2-sulfanylidene-1,3,4-thiadiazol-3-yl]propan-2-one is sourced from PubChem (CID 158218903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).