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

C15H13FN4O3S — CID 57017632

IUPAC6-[(3,4-dimethyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(/N=c3\sc(=O)n(C)n3C)cc21
InChIInChI=1S/C15H13FN4O3S/c1-4-5-20-11-7-10(9(16)6-12(11)23-8-13(20)21)17-14-18(2)19(3)15(22)24-14/h1,6-7H,5,8H2,2-3H3/b17-14-
InChIKeyKXJPIGGKPPTEOR-VKAVYKQESA-N
MW348.36 g/mol
LogP0.52
Rot. Bonds2

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

6-[(3,4-dimethyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one (PubChem CID 57017632) has the molecular formula C15H13FN4O3S and a molecular weight of 348.36 g/mol. Its IUPAC name is 6-[(3,4-dimethyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(3,4-dimethyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
PubChem CID57017632
Molecular FormulaC15H13FN4O3S
Molecular Weight348.36 g/mol
Exact Mass348.07
IUPAC Name6-[(3,4-dimethyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
SMILESC#CCN1C(=O)COc2cc(F)c(/N=c3\sc(=O)n(C)n3C)cc21
InChIInChI=1S/C15H13FN4O3S/c1-4-5-20-11-7-10(9(16)6-12(11)23-8-13(20)21)17-14-18(2)19(3)15(22)24-14/h1,6-7H,5,8H2,2-3H3/b17-14-
InChIKeyKXJPIGGKPPTEOR-VKAVYKQESA-N
XLogP0.52
TPSA68.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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
6-[(6,6-dimethyl-5,7-dihydropyrrolo[1,2-c][1,3]thiazol-3-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 20697797
3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione
CID 19745829
6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 14499377
7-fluoro-4-prop-2-ynyl-6-(1,4,5-trimethylpyrazol-3-yl)-1,4-benzoxazin-3-one
CID 57027432
6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 19436767
O-ethyl N-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)carbamothioate
CID 59940612
9-chloro-8-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
CID 90429740
7-fluoro-6-[6-oxo-4-(trifluoromethyl)pyridazin-1-yl]-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 22508456
1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19023220
6-(1,3-dihydroxy-4,5-dihydroisoindol-2-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 54119898
7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82338823

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(3,4-dimethyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one (CID 57017632) is 6-[(3,4-dimethyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(3,4-dimethyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(3,4-dimethyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one is C#CCN1C(=O)COc2cc(F)c(/N=c3\sc(=O)n(C)n3C)cc21.
What is the InChIKey of 6-[(3,4-dimethyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
The InChIKey is KXJPIGGKPPTEOR-VKAVYKQESA-N. The full InChI is InChI=1S/C15H13FN4O3S/c1-4-5-20-11-7-10(9(16)6-12(11)23-8-13(20)21)17-14-18(2)19(3)15(22)24-14/h1,6-7H,5,8H2,2-3H3/b17-14-.
What are the key properties of 6-[(3,4-dimethyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one?
6-[(3,4-dimethyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one has a molecular weight of 348.36 g/mol, XLogP of 0.52, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethyl-5-oxo-1,3,4-thiadiazolidin-2-ylidene)amino]-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 57017632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).