4-oxo-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)chromene-2-carboxamide

C23H18N2O3S — CID 40997277

IUPAC4-oxo-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)chromene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C23H18N2O3S/c1-4-11-25-17-10-9-15(14(2)3)12-21(17)29-23(25)24-22(27)20-13-18(26)16-7-5-6-8-19(16)28-20/h1,5-10,12-14H,11H2,2-3H3/b24-23-
InChIKeyVBNYKYKOENQLRJ-VHXPQNKSSA-N
MW402.48 g/mol
LogP4.31
Rot. Bonds3

About 4-oxo-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)chromene-2-carboxamide

4-oxo-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)chromene-2-carboxamide (PubChem CID 40997277) has the molecular formula C23H18N2O3S and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-oxo-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)chromene-2-carboxamide.

Molecular Properties

Compound Name4-oxo-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)chromene-2-carboxamide
PubChem CID40997277
Molecular FormulaC23H18N2O3S
Molecular Weight402.48 g/mol
Exact Mass402.10
IUPAC Name4-oxo-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)chromene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C23H18N2O3S/c1-4-11-25-17-10-9-15(14(2)3)12-21(17)29-23(25)24-22(27)20-13-18(26)16-7-5-6-8-19(16)28-20/h1,5-10,12-14H,11H2,2-3H3/b24-23-
InChIKeyVBNYKYKOENQLRJ-VHXPQNKSSA-N
XLogP4.31
TPSA64.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide
CID 5092790
N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-2-carboxamide
CID 3373919
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
2-methylsulfanyl-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43980772
methyl 2-(1-benzofuran-2-carbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 40700215
2,6-dimethoxy-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40997356
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-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43978364
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 4-oxo-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)chromene-2-carboxamide?
The IUPAC name of 4-oxo-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)chromene-2-carboxamide (CID 40997277) is 4-oxo-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)chromene-2-carboxamide.
What is the SMILES notation for 4-oxo-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)chromene-2-carboxamide?
The canonical SMILES for 4-oxo-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)chromene-2-carboxamide is C#CCn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2cc(C(C)C)ccc21.
What is the InChIKey of 4-oxo-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)chromene-2-carboxamide?
The InChIKey is VBNYKYKOENQLRJ-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H18N2O3S/c1-4-11-25-17-10-9-15(14(2)3)12-21(17)29-23(25)24-22(27)20-13-18(26)16-7-5-6-8-19(16)28-20/h1,5-10,12-14H,11H2,2-3H3/b24-23-.
What are the key properties of 4-oxo-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)chromene-2-carboxamide?
4-oxo-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)chromene-2-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 4.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(6-propan-2-yl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)chromene-2-carboxamide is sourced from PubChem (CID 40997277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).