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

C19H18FN3O2S — CID 20697797

IUPAC6-[(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
SMILESC#CCN1C(=O)COc2cc(F)c(/N=c3\scc4n3CC(C)(C)C4)cc21
InChIInChI=1S/C19H18FN3O2S/c1-4-5-22-15-7-14(13(20)6-16(15)25-9-17(22)24)21-18-23-11-19(2,3)8-12(23)10-26-18/h1,6-7,10H,5,8-9,11H2,2-3H3/b21-18-
InChIKeyFUMSCCXMGBHZLC-UZYVYHOESA-N
MW371.44 g/mol
LogP2.86
Rot. Bonds2

About 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

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 (PubChem CID 20697797) has the molecular formula C19H18FN3O2S and a molecular weight of 371.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID20697797
Molecular FormulaC19H18FN3O2S
Molecular Weight371.44 g/mol
Exact Mass371.11
IUPAC Name6-[(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
SMILESC#CCN1C(=O)COc2cc(F)c(/N=c3\scc4n3CC(C)(C)C4)cc21
InChIInChI=1S/C19H18FN3O2S/c1-4-5-22-15-7-14(13(20)6-16(15)25-9-17(22)24)21-18-23-11-19(2,3)8-12(23)10-26-18/h1,6-7,10H,5,8-9,11H2,2-3H3/b21-18-
InChIKeyFUMSCCXMGBHZLC-UZYVYHOESA-N
XLogP2.86
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCN1C(=O)COc2cc(F)c(/N=c3\scc4n3CC(C)(C)C4)cc21.
What is the InChIKey of 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?
The InChIKey is FUMSCCXMGBHZLC-UZYVYHOESA-N. The full InChI is InChI=1S/C19H18FN3O2S/c1-4-5-22-15-7-14(13(20)6-16(15)25-9-17(22)24)21-18-23-11-19(2,3)8-12(23)10-26-18/h1,6-7,10H,5,8-9,11H2,2-3H3/b21-18-.
What are the key properties of 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?
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 has a molecular weight of 371.44 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20697797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).