3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide

C26H13ClFN3O3S2 — CID 44943841

IUPAC3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2ccccc2c1Cl)N(/N=C/c1coc2ccccc2c1=O)c1nc2ccc(F)cc2s1
InChIInChI=1S/C26H13ClFN3O3S2/c27-22-17-6-2-4-8-20(17)35-24(22)25(33)31(26-30-18-10-9-15(28)11-21(18)36-26)29-12-14-13-34-19-7-3-1-5-16(19)23(14)32/h1-13H/b29-12+
InChIKeyIVZWDGCOXIWBLF-XKJRVUDJSA-N
MW533.99 g/mol
LogP7.09
Rot. Bonds4

About 3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 44943841) has the molecular formula C26H13ClFN3O3S2 and a molecular weight of 533.99 g/mol. Its IUPAC name is 3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID44943841
Molecular FormulaC26H13ClFN3O3S2
Molecular Weight533.99 g/mol
Exact Mass533.01
IUPAC Name3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESO=C(c1sc2ccccc2c1Cl)N(/N=C/c1coc2ccccc2c1=O)c1nc2ccc(F)cc2s1
InChIInChI=1S/C26H13ClFN3O3S2/c27-22-17-6-2-4-8-20(17)35-24(22)25(33)31(26-30-18-10-9-15(28)11-21(18)36-26)29-12-14-13-34-19-7-3-1-5-16(19)23(14)32/h1-13H/b29-12+
InChIKeyIVZWDGCOXIWBLF-XKJRVUDJSA-N
XLogP7.09
TPSA75.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.99
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1,3-benzothiazole-2-carboxamide
CID 44943830
N-(6-fluoro-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 44943891
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 44943806
3-fluoro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 44945016
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide
CID 44943820
3-chloro-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
CID 44942918
2,5-dichloro-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]thiophene-3-carboxamide
CID 44945064
4-[benzyl(ethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 44943881
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]naphthalene-1-carboxamide
CID 44942654
3,4,5-trimethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 44946239
3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 44945018
4-(dimethylamino)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 44945079

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 44943841) is 3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide is O=C(c1sc2ccccc2c1Cl)N(/N=C/c1coc2ccccc2c1=O)c1nc2ccc(F)cc2s1.
What is the InChIKey of 3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is IVZWDGCOXIWBLF-XKJRVUDJSA-N. The full InChI is InChI=1S/C26H13ClFN3O3S2/c27-22-17-6-2-4-8-20(17)35-24(22)25(33)31(26-30-18-10-9-15(28)11-21(18)36-26)29-12-14-13-34-19-7-3-1-5-16(19)23(14)32/h1-13H/b29-12+.
What are the key properties of 3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 533.99 g/mol, XLogP of 7.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-oxochromen-3-yl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 44943841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).