[[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl-ethylamino]-methylidene-oxo-λ6-sulfanyl]formaldehyde

C24H29F3N6O4S2 — CID 123703068

About [[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl-ethylamino]-methylidene-oxo-λ6-sulfanyl]formaldehyde

[[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl-ethylamino]-methylidene-oxo-λ6-sulfanyl]formaldehyde (PubChem CID 123703068) has the molecular formula C24H29F3N6O4S2 and a molecular weight of 586.66 g/mol. Its IUPAC name is [[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl-ethylamino]-methylidene-oxo-λ6-sulfanyl]formaldehyde.

Molecular Properties

• Compound Name: [[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl-ethylamino]-methylidene-oxo-λ6-sulfanyl]formaldehyde
• PubChem CID: 123703068
• Molecular Formula: C24H29F3N6O4S2
• Molecular Weight: 586.66 g/mol
• Exact Mass: 586.16
• IUPAC Name: [[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl-ethylamino]-methylidene-oxo-λ6-sulfanyl]formaldehyde
• SMILES: C=S(=O)(C=O)N(CC)CC1CCC(O)(Nc2nc(NCC(F)(F)F)nc(C)c2-c2nc3ccccc3s2)C1O
• InChI: InChI=1S/C24H29F3N6O4S2/c1-4-33(39(3,37)13-34)11-15-9-10-23(36,19(15)35)32-20-18(21-30-16-7-5-6-8-17(16)38-21)14(2)29-22(31-20)28-12-24(25,26)27/h5-8,13,15,19,35-36H,3-4,9-12H2,1-2H3,(H2,28,29,31,32)
• InChIKey: ZUMOIDVVPHDQRF-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 140.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.66
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl-ethylamino]-methylidene-oxo-λ6-sulfanyl]formaldehyde?

The IUPAC name of [[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl-ethylamino]-methylidene-oxo-λ6-sulfanyl]formaldehyde (CID 123703068) is [[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl-ethylamino]-methylidene-oxo-λ6-sulfanyl]formaldehyde.

What is the SMILES notation for [[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl-ethylamino]-methylidene-oxo-λ6-sulfanyl]formaldehyde?

The canonical SMILES for [[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl-ethylamino]-methylidene-oxo-λ6-sulfanyl]formaldehyde is C=S(=O)(C=O)N(CC)CC1CCC(O)(Nc2nc(NCC(F)(F)F)nc(C)c2-c2nc3ccccc3s2)C1O.

What is the InChIKey of [[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl-ethylamino]-methylidene-oxo-λ6-sulfanyl]formaldehyde?

The InChIKey is ZUMOIDVVPHDQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O4S2/c1-4-33(39(3,37)13-34)11-15-9-10-23(36,19(15)35)32-20-18(21-30-16-7-5-6-8-17(16)38-21)14(2)29-22(31-20)28-12-24(25,26)27/h5-8,13,15,19,35-36H,3-4,9-12H2,1-2H3,(H2,28,29,31,32).

What are the key properties of [[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl-ethylamino]-methylidene-oxo-λ6-sulfanyl]formaldehyde?

[[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl-ethylamino]-methylidene-oxo-λ6-sulfanyl]formaldehyde has a molecular weight of 586.66 g/mol, XLogP of 3.05, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[[3-[[5-(1,3-benzothiazol-2-yl)-6-methyl-2-(2,2,2-trifluoroethylamino)pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl-ethylamino]-methylidene-oxo-λ6-sulfanyl]formaldehyde is sourced from PubChem (CID 123703068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).