N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide

C22H15N3O4S — CID 3373919

IUPACN-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C22H15N3O4S/c1-3-10-25-16-9-8-14(23-13(2)26)11-20(16)30-22(25)24-21(28)19-12-17(27)15-6-4-5-7-18(15)29-19/h1,4-9,11-12H,10H2,2H3,(H,23,26)/b24-22-
InChIKeyVZGXVTBQZUGEBG-GYHWCHFESA-N
MW417.45 g/mol
LogP3.14
Rot. Bonds3

About N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide

N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide (PubChem CID 3373919) has the molecular formula C22H15N3O4S and a molecular weight of 417.45 g/mol. Its IUPAC name is N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide
PubChem CID3373919
Molecular FormulaC22H15N3O4S
Molecular Weight417.45 g/mol
Exact Mass417.08
IUPAC NameN-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C22H15N3O4S/c1-3-10-25-16-9-8-14(23-13(2)26)11-20(16)30-22(25)24-21(28)19-12-17(27)15-6-4-5-7-18(15)29-19/h1,4-9,11-12H,10H2,2H3,(H,23,26)/b24-22-
InChIKeyVZGXVTBQZUGEBG-GYHWCHFESA-N
XLogP3.14
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)chromene-2-carboxamide
CID 40997277
N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide
CID 5092790
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide
CID 43979288
4-oxo-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)chromene-2-carboxamide
CID 40885929
methyl 2-(1-benzofuran-2-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 40700215
N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide
CID 4071066
ethyl 2-[6-ethoxy-2-(4-oxochromene-2-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 5228808
N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
CID 4192035
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
CID 3479716
N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-butoxybenzamide
CID 3535416
N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-2-carboxamide
CID 3675927
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-oxobenzo[f]chromene-2-carboxamide
CID 3582438

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide?
The IUPAC name of N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide (CID 3373919) is N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide?
The canonical SMILES for N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide is C#CCn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide?
The InChIKey is VZGXVTBQZUGEBG-GYHWCHFESA-N. The full InChI is InChI=1S/C22H15N3O4S/c1-3-10-25-16-9-8-14(23-13(2)26)11-20(16)30-22(25)24-21(28)19-12-17(27)15-6-4-5-7-18(15)29-19/h1,4-9,11-12H,10H2,2H3,(H,23,26)/b24-22-.
What are the key properties of N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide?
N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide has a molecular weight of 417.45 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide is sourced from PubChem (CID 3373919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).