N-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

C19H21N5O5S — CID 135404639

IUPACN-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCCn1c(O)c(/C=N/NC(=O)CN2C(=O)COc3ccccc32)c(=O)n(CC)c1=S
InChIInChI=1S/C19H21N5O5S/c1-3-22-17(27)12(18(28)23(4-2)19(22)30)9-20-21-15(25)10-24-13-7-5-6-8-14(13)29-11-16(24)26/h5-9,27H,3-4,10-11H2,1-2H3,(H,21,25)/b20-9+
InChIKeyASZORJKPUGJVHE-AWQFTUOYSA-N
MW431.47 g/mol
LogP1.00
Rot. Bonds6

About N-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 135404639) has the molecular formula C19H21N5O5S and a molecular weight of 431.47 g/mol. Its IUPAC name is N-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID135404639
Molecular FormulaC19H21N5O5S
Molecular Weight431.47 g/mol
Exact Mass431.13
IUPAC NameN-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCCn1c(O)c(/C=N/NC(=O)CN2C(=O)COc3ccccc32)c(=O)n(CC)c1=S
InChIInChI=1S/C19H21N5O5S/c1-3-22-17(27)12(18(28)23(4-2)19(22)30)9-20-21-15(25)10-24-13-7-5-6-8-14(13)29-11-16(24)26/h5-9,27H,3-4,10-11H2,1-2H3,(H,21,25)/b20-9+
InChIKeyASZORJKPUGJVHE-AWQFTUOYSA-N
XLogP1.00
TPSA118.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 153408141
N-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 135731113
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 135731119
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 135731111
2,3-dimethoxy-6-[(Z)-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]hydrazinylidene]methyl]benzoate
CID 8982308
N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 44722878
N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 170639977
N-(4-tert-butylphenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8779827
N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 135731109
N-(2-chlorophenyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 2993365
1-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538712
N-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 26362101

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 135404639) is N-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is CCn1c(O)c(/C=N/NC(=O)CN2C(=O)COc3ccccc32)c(=O)n(CC)c1=S.
What is the InChIKey of N-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is ASZORJKPUGJVHE-AWQFTUOYSA-N. The full InChI is InChI=1S/C19H21N5O5S/c1-3-22-17(27)12(18(28)23(4-2)19(22)30)9-20-21-15(25)10-24-13-7-5-6-8-14(13)29-11-16(24)26/h5-9,27H,3-4,10-11H2,1-2H3,(H,21,25)/b20-9+.
What are the key properties of N-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 431.47 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 135404639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).