7-fluoro-6-[(3-methyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-4-prop-2-ynyl-1,4-benzoxazin-3-one

C14H11FN4O3S — CID 18660837

IUPAC7-fluoro-6-[(3-methyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(/N=c3\sc(=O)[nH]n3C)cc21
InChIInChI=1S/C14H11FN4O3S/c1-3-4-19-10-6-9(16-13-18(2)17-14(21)23-13)8(15)5-11(10)22-7-12(19)20/h1,5-6H,4,7H2,2H3,(H,17,21)/b16-13-
InChIKeyIKFLRQKFBYYQJR-SSZFMOIBSA-N
MW334.33 g/mol
LogP0.50
Rot. Bonds2

About 7-fluoro-6-[(3-methyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-4-prop-2-ynyl-1,4-benzoxazin-3-one

7-fluoro-6-[(3-methyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 18660837) has the molecular formula C14H11FN4O3S and a molecular weight of 334.33 g/mol. Its IUPAC name is 7-fluoro-6-[(3-methyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-[(3-methyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID18660837
Molecular FormulaC14H11FN4O3S
Molecular Weight334.33 g/mol
Exact Mass334.05
IUPAC Name7-fluoro-6-[(3-methyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(/N=c3\sc(=O)[nH]n3C)cc21
InChIInChI=1S/C14H11FN4O3S/c1-3-4-19-10-6-9(16-13-18(2)17-14(21)23-13)8(15)5-11(10)22-7-12(19)20/h1,5-6H,4,7H2,2H3,(H,17,21)/b16-13-
InChIKeyIKFLRQKFBYYQJR-SSZFMOIBSA-N
XLogP0.50
TPSA79.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[(3-methyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-fluoro-6-[(3-methyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 18660837) is 7-fluoro-6-[(3-methyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-fluoro-6-[(3-methyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-6-[(3-methyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2cc(F)c(/N=c3\sc(=O)[nH]n3C)cc21.
What is the InChIKey of 7-fluoro-6-[(3-methyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is IKFLRQKFBYYQJR-SSZFMOIBSA-N. The full InChI is InChI=1S/C14H11FN4O3S/c1-3-4-19-10-6-9(16-13-18(2)17-14(21)23-13)8(15)5-11(10)22-7-12(19)20/h1,5-6H,4,7H2,2H3,(H,17,21)/b16-13-.
What are the key properties of 7-fluoro-6-[(3-methyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-4-prop-2-ynyl-1,4-benzoxazin-3-one?
7-fluoro-6-[(3-methyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 334.33 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[(3-methyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 18660837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).