N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide

C24H13FN2O3S — CID 3582438

IUPACN-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide
SMILESC#CCn1/c(=N\C(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2cc(F)ccc21
InChIInChI=1S/C24H13FN2O3S/c1-2-11-27-19-9-8-15(25)12-21(19)31-24(27)26-22(28)18-13-17-16-6-4-3-5-14(16)7-10-20(17)30-23(18)29/h1,3-10,12-13H,11H2/b26-24+
InChIKeyFOJRXOYTHWPARG-SHHOIMCASA-N
MW428.44 g/mol
LogP4.48
Rot. Bonds2

About N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide

N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide (PubChem CID 3582438) has the molecular formula C24H13FN2O3S and a molecular weight of 428.44 g/mol. Its IUPAC name is N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide.

Molecular Properties

Compound NameN-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide
PubChem CID3582438
Molecular FormulaC24H13FN2O3S
Molecular Weight428.44 g/mol
Exact Mass428.06
IUPAC NameN-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide
SMILESC#CCn1/c(=N\C(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2cc(F)ccc21
InChIInChI=1S/C24H13FN2O3S/c1-2-11-27-19-9-8-15(25)12-21(19)31-24(27)26-22(28)18-13-17-16-6-4-3-5-14(16)7-10-20(17)30-23(18)29/h1,3-10,12-13H,11H2/b26-24+
InChIKeyFOJRXOYTHWPARG-SHHOIMCASA-N
XLogP4.48
TPSA64.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-oxo-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)chromene-3-carboxamide
CID 40885933
N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 43984891
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
CID 4247564
N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide
CID 4119279
N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide
CID 4190272
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-oxochromene-3-carboxamide
CID 4625675
ethyl 3-(2-methoxy-2-oxoethyl)-2-(3-oxobenzo[f]chromene-2-carbonyl)imino-1,3-benzothiazole-6-carboxylate
CID 3551841
3-oxo-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzo[f]chromene-2-carboxamide
CID 41007124
N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 43946229
3-bromo-N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5093286
N-[3-(2-methoxyethyl)-4,6-dimethyl-1,3-benzothiazol-2-ylidene]-3-oxobenzo[f]chromene-2-carboxamide
CID 40888246
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide
CID 16849013

Frequently Asked Questions

What is the IUPAC name of N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide?
The IUPAC name of N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide (CID 3582438) is N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide.
What is the SMILES notation for N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide?
The canonical SMILES for N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide is C#CCn1/c(=N\C(=O)c2cc3c(ccc4ccccc43)oc2=O)sc2cc(F)ccc21.
What is the InChIKey of N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide?
The InChIKey is FOJRXOYTHWPARG-SHHOIMCASA-N. The full InChI is InChI=1S/C24H13FN2O3S/c1-2-11-27-19-9-8-15(25)12-21(19)31-24(27)26-22(28)18-13-17-16-6-4-3-5-14(16)7-10-20(17)30-23(18)29/h1,3-10,12-13H,11H2/b26-24+.
What are the key properties of N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide?
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide has a molecular weight of 428.44 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 3582438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).