(Z)-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C22H19FN2O4S — CID 43945075

IUPAC(Z)-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESC#CCn1/c(=N/C(=O)/C=C\c2cc(OC)c(OC)c(OC)c2)sc2cc(F)ccc21
InChIInChI=1S/C22H19FN2O4S/c1-5-10-25-16-8-7-15(23)13-19(16)30-22(25)24-20(26)9-6-14-11-17(27-2)21(29-4)18(12-14)28-3/h1,6-9,11-13H,10H2,2-4H3/b9-6-,24-22-
InChIKeyWOUWLYFRVFWIIO-YHOUNRDSSA-N
MW426.47 g/mol
LogP3.64
Rot. Bonds6

About (Z)-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(Z)-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 43945075) has the molecular formula C22H19FN2O4S and a molecular weight of 426.47 g/mol. Its IUPAC name is (Z)-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID43945075
Molecular FormulaC22H19FN2O4S
Molecular Weight426.47 g/mol
Exact Mass426.10
IUPAC Name(Z)-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESC#CCn1/c(=N/C(=O)/C=C\c2cc(OC)c(OC)c(OC)c2)sc2cc(F)ccc21
InChIInChI=1S/C22H19FN2O4S/c1-5-10-25-16-8-7-15(23)13-19(16)30-22(25)24-20(26)9-6-14-11-17(27-2)21(29-4)18(12-14)28-3/h1,6-9,11-13H,10H2,2-4H3/b9-6-,24-22-
InChIKeyWOUWLYFRVFWIIO-YHOUNRDSSA-N
XLogP3.64
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(6-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43945123
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-phenylprop-2-enamide
CID 3458900
methyl 3-(2-ethoxyethyl)-2-[(Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]imino-1,3-benzothiazole-6-carboxylate
CID 43937343
(E)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43980323
3,4,5-trimethoxy-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4056108
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbutanamide
CID 43945088
2,4-difluoro-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43945183
methyl 2-[3-(3-nitrophenyl)prop-2-enoylimino]-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3470009
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide
CID 40518958
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-thiophen-2-ylacetamide
CID 41340062
2,6-dimethoxy-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40997356
methyl 2-[6-fluoro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 3411293

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 43945075) is (Z)-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is C#CCn1/c(=N/C(=O)/C=C\c2cc(OC)c(OC)c(OC)c2)sc2cc(F)ccc21.
What is the InChIKey of (Z)-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is WOUWLYFRVFWIIO-YHOUNRDSSA-N. The full InChI is InChI=1S/C22H19FN2O4S/c1-5-10-25-16-8-7-15(23)13-19(16)30-22(25)24-20(26)9-6-14-11-17(27-2)21(29-4)18(12-14)28-3/h1,6-9,11-13H,10H2,2-4H3/b9-6-,24-22-.
What are the key properties of (Z)-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(Z)-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 426.47 g/mol, XLogP of 3.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 43945075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).