2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[(Z)-3-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]amino]prop-2-enimidoyl]morpholin-3-one

C23H20F2N8O5S — CID 137179953

IUPAC2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[(Z)-3-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]amino]prop-2-enimidoyl]morpholin-3-one
SMILES[H]/N=C(\C=C/Nc1ccc(=O)n(C(F)F)c1)N1CCOC(C(O)c2nc3ccc4c(N)nsc4c3c(=O)[nH]2)C1=O
InChIInChI=1S/C23H20F2N8O5S/c24-23(25)33-9-10(1-4-14(33)34)28-6-5-13(26)32-7-8-38-17(22(32)37)16(35)20-29-12-3-2-11-18(39-31-19(11)27)15(12)21(36)30-20/h1-6,9,16-17,23,26,28,35H,7-8H2,(H2,27,31)(H,29,30,36)/b6-5-,26-13+
InChIKeyUXDSQDVHKTWAJU-PQGDCSTQSA-N
MW558.53 g/mol
LogP1.54
Rot. Bonds6

About 2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[(Z)-3-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]amino]prop-2-enimidoyl]morpholin-3-one

2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[(Z)-3-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]amino]prop-2-enimidoyl]morpholin-3-one (PubChem CID 137179953) has the molecular formula C23H20F2N8O5S and a molecular weight of 558.53 g/mol. Its IUPAC name is 2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[(Z)-3-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]amino]prop-2-enimidoyl]morpholin-3-one.

Molecular Properties

Compound Name2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[(Z)-3-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]amino]prop-2-enimidoyl]morpholin-3-one
PubChem CID137179953
Molecular FormulaC23H20F2N8O5S
Molecular Weight558.53 g/mol
Exact Mass558.12
IUPAC Name2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[(Z)-3-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]amino]prop-2-enimidoyl]morpholin-3-one
SMILES[H]/N=C(\C=C/Nc1ccc(=O)n(C(F)F)c1)N1CCOC(C(O)c2nc3ccc4c(N)nsc4c3c(=O)[nH]2)C1=O
InChIInChI=1S/C23H20F2N8O5S/c24-23(25)33-9-10(1-4-14(33)34)28-6-5-13(26)32-7-8-38-17(22(32)37)16(35)20-29-12-3-2-11-18(39-31-19(11)27)15(12)21(36)30-20/h1-6,9,16-17,23,26,28,35H,7-8H2,(H2,27,31)(H,29,30,36)/b6-5-,26-13+
InChIKeyUXDSQDVHKTWAJU-PQGDCSTQSA-N
XLogP1.54
TPSA192.31 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.53
LogP ≤ 51.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[(Z)-3-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]amino]prop-2-enimidoyl]morpholin-3-one?
The IUPAC name of 2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[(Z)-3-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]amino]prop-2-enimidoyl]morpholin-3-one (CID 137179953) is 2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[(Z)-3-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]amino]prop-2-enimidoyl]morpholin-3-one.
What is the SMILES notation for 2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[(Z)-3-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]amino]prop-2-enimidoyl]morpholin-3-one?
The canonical SMILES for 2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[(Z)-3-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]amino]prop-2-enimidoyl]morpholin-3-one is [H]/N=C(\C=C/Nc1ccc(=O)n(C(F)F)c1)N1CCOC(C(O)c2nc3ccc4c(N)nsc4c3c(=O)[nH]2)C1=O.
What is the InChIKey of 2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[(Z)-3-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]amino]prop-2-enimidoyl]morpholin-3-one?
The InChIKey is UXDSQDVHKTWAJU-PQGDCSTQSA-N. The full InChI is InChI=1S/C23H20F2N8O5S/c24-23(25)33-9-10(1-4-14(33)34)28-6-5-13(26)32-7-8-38-17(22(32)37)16(35)20-29-12-3-2-11-18(39-31-19(11)27)15(12)21(36)30-20/h1-6,9,16-17,23,26,28,35H,7-8H2,(H2,27,31)(H,29,30,36)/b6-5-,26-13+.
What are the key properties of 2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[(Z)-3-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]amino]prop-2-enimidoyl]morpholin-3-one?
2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[(Z)-3-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]amino]prop-2-enimidoyl]morpholin-3-one has a molecular weight of 558.53 g/mol, XLogP of 1.54, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-9-oxo-8H-[1,2]thiazolo[5,4-f]quinazolin-7-yl)-hydroxymethyl]-4-[(Z)-3-[[1-(difluoromethyl)-6-oxo-3-pyridinyl]amino]prop-2-enimidoyl]morpholin-3-one is sourced from PubChem (CID 137179953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).