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

C22H17N3O4S — CID 3479716

IUPACN-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C22H17N3O4S/c1-3-10-25-17-9-8-14(23-13(2)26)11-19(17)30-22(25)24-21(28)16-12-29-18-7-5-4-6-15(18)20(16)27/h3-9,11-12H,1,10H2,2H3,(H,23,26)/b24-22-
InChIKeyWUMISVHSPJPZQW-GYHWCHFESA-N
MW419.46 g/mol
LogP3.69
Rot. Bonds4

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

N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide (PubChem CID 3479716) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
PubChem CID3479716
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC NameN-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C22H17N3O4S/c1-3-10-25-17-9-8-14(23-13(2)26)11-19(17)30-22(25)24-21(28)16-12-29-18-7-5-4-6-15(18)20(16)27/h3-9,11-12H,1,10H2,2H3,(H,23,26)/b24-22-
InChIKeyWUMISVHSPJPZQW-GYHWCHFESA-N
XLogP3.69
TPSA93.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide
CID 3404226
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-iodobenzamide
CID 4304014
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)furan-2-carboxamide
CID 4295262
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methoxybenzamide
CID 4197664
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
CID 4106571
methyl 2-[6-fluoro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4296613
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide
CID 4106125
4-oxo-N-(3-propyl-1,3-benzothiazol-2-ylidene)chromene-3-carboxamide
CID 7540518
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methoxybenzamide
CID 4671616
N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
CID 43979320
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(trifluoromethyl)benzamide
CID 5207772
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide
CID 4185680

Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide?
The IUPAC name of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide (CID 3479716) is N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide.
What is the SMILES notation for N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide?
The canonical SMILES for N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide is C=CCn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide?
The InChIKey is WUMISVHSPJPZQW-GYHWCHFESA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-3-10-25-17-9-8-14(23-13(2)26)11-19(17)30-22(25)24-21(28)16-12-29-18-7-5-4-6-15(18)20(16)27/h3-9,11-12H,1,10H2,2H3,(H,23,26)/b24-22-.
What are the key properties of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide?
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 3.69, 4 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-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide is sourced from PubChem (CID 3479716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).