but-2-yne;(2Z,4E)-5-fluoro-2-(6-methoxy-1,3-benzothiazol-2-yl)hexa-2,4-dien-3-ol

C18H20FNO2S — CID 143479621

IUPACbut-2-yne;(2Z,4E)-5-fluoro-2-(6-methoxy-1,3-benzothiazol-2-yl)hexa-2,4-dien-3-ol
SMILESCC#CC.COc1ccc2nc(/C(C)=C(O)/C=C(\C)F)sc2c1
InChIInChI=1S/C14H14FNO2S.C4H6/c1-8(15)6-12(17)9(2)14-16-11-5-4-10(18-3)7-13(11)19-14;1-3-4-2/h4-7,17H,1-3H3;1-2H3/b8-6+,12-9-;
InChIKeyUYOOMBORMZRXGD-XGTSDSOOSA-N
MW333.43 g/mol
LogP5.50
Rot. Bonds3

About but-2-yne;(2Z,4E)-5-fluoro-2-(6-methoxy-1,3-benzothiazol-2-yl)hexa-2,4-dien-3-ol

but-2-yne;(2Z,4E)-5-fluoro-2-(6-methoxy-1,3-benzothiazol-2-yl)hexa-2,4-dien-3-ol (PubChem CID 143479621) has the molecular formula C18H20FNO2S and a molecular weight of 333.43 g/mol. Its IUPAC name is but-2-yne;(2Z,4E)-5-fluoro-2-(6-methoxy-1,3-benzothiazol-2-yl)hexa-2,4-dien-3-ol.

Molecular Properties

Compound Namebut-2-yne;(2Z,4E)-5-fluoro-2-(6-methoxy-1,3-benzothiazol-2-yl)hexa-2,4-dien-3-ol
PubChem CID143479621
Molecular FormulaC18H20FNO2S
Molecular Weight333.43 g/mol
Exact Mass333.12
IUPAC Namebut-2-yne;(2Z,4E)-5-fluoro-2-(6-methoxy-1,3-benzothiazol-2-yl)hexa-2,4-dien-3-ol
SMILESCC#CC.COc1ccc2nc(/C(C)=C(O)/C=C(\C)F)sc2c1
InChIInChI=1S/C14H14FNO2S.C4H6/c1-8(15)6-12(17)9(2)14-16-11-5-4-10(18-3)7-13(11)19-14;1-3-4-2/h4-7,17H,1-3H3;1-2H3/b8-6+,12-9-;
InChIKeyUYOOMBORMZRXGD-XGTSDSOOSA-N
XLogP5.50
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.43
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-1,3-benzothiazole-2-carboxamide
CID 539282
sodium 6-methoxy-1,3-benzothiazole-2-carboxylate
CID 23680135
6-methoxy-2-[(6-methoxy-1,3-benzothiazol-2-yl)disulfanyl]-1,3-benzothiazole
CID 20537765
2-(6-methoxy-1,3-benzothiazol-2-yl)-3,3-bis(methylsulfonyl)prop-2-enenitrile
CID 87142557
(2R)-2-[[(6-methoxy-1,3-benzothiazol-2-yl)-methylsulfanylmethylidene]amino]propanoic acid
CID 71095541
3-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enoic acid
CID 131887333
CID 158604119
CID 158604119
5-methoxy-1,3-benzothiazole-2-carboxylic acid
CID 45077357
ethyl 3-(6-methoxy-1,3-benzothiazol-2-yl)-3-oxopropanoate
CID 22059303
(6-methoxy-1,3-benzothiazol-2-yl)-methylsulfonylazanide
CID 5049707
1,1,1-trifluoro-2-(6-methoxy-1,3-benzothiazol-2-yl)propan-2-amine
CID 79798746
2-[(E)-2-bromoethenyl]-6-methoxy-1,3-benzothiazole
CID 154691622

Frequently Asked Questions

What is the IUPAC name of but-2-yne;(2Z,4E)-5-fluoro-2-(6-methoxy-1,3-benzothiazol-2-yl)hexa-2,4-dien-3-ol?
The IUPAC name of but-2-yne;(2Z,4E)-5-fluoro-2-(6-methoxy-1,3-benzothiazol-2-yl)hexa-2,4-dien-3-ol (CID 143479621) is but-2-yne;(2Z,4E)-5-fluoro-2-(6-methoxy-1,3-benzothiazol-2-yl)hexa-2,4-dien-3-ol.
What is the SMILES notation for but-2-yne;(2Z,4E)-5-fluoro-2-(6-methoxy-1,3-benzothiazol-2-yl)hexa-2,4-dien-3-ol?
The canonical SMILES for but-2-yne;(2Z,4E)-5-fluoro-2-(6-methoxy-1,3-benzothiazol-2-yl)hexa-2,4-dien-3-ol is CC#CC.COc1ccc2nc(/C(C)=C(O)/C=C(\C)F)sc2c1.
What is the InChIKey of but-2-yne;(2Z,4E)-5-fluoro-2-(6-methoxy-1,3-benzothiazol-2-yl)hexa-2,4-dien-3-ol?
The InChIKey is UYOOMBORMZRXGD-XGTSDSOOSA-N. The full InChI is InChI=1S/C14H14FNO2S.C4H6/c1-8(15)6-12(17)9(2)14-16-11-5-4-10(18-3)7-13(11)19-14;1-3-4-2/h4-7,17H,1-3H3;1-2H3/b8-6+,12-9-;.
What are the key properties of but-2-yne;(2Z,4E)-5-fluoro-2-(6-methoxy-1,3-benzothiazol-2-yl)hexa-2,4-dien-3-ol?
but-2-yne;(2Z,4E)-5-fluoro-2-(6-methoxy-1,3-benzothiazol-2-yl)hexa-2,4-dien-3-ol has a molecular weight of 333.43 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne;(2Z,4E)-5-fluoro-2-(6-methoxy-1,3-benzothiazol-2-yl)hexa-2,4-dien-3-ol is sourced from PubChem (CID 143479621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).