4-oxo-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)chromene-2-carboxamide

C24H14N2O3S — CID 40885929

IUPAC4-oxo-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)chromene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2c3ccccc3ccc21
InChIInChI=1S/C24H14N2O3S/c1-2-13-26-18-12-11-15-7-3-4-8-16(15)22(18)30-24(26)25-23(28)21-14-19(27)17-9-5-6-10-20(17)29-21/h1,3-12,14H,13H2/b25-24-
InChIKeyNLOKSGRCJKSOPB-IZHYLOQSSA-N
MW410.45 g/mol
LogP4.34
Rot. Bonds2

About 4-oxo-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)chromene-2-carboxamide

4-oxo-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)chromene-2-carboxamide (PubChem CID 40885929) has the molecular formula C24H14N2O3S and a molecular weight of 410.45 g/mol. Its IUPAC name is 4-oxo-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)chromene-2-carboxamide.

Molecular Properties

Compound Name4-oxo-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)chromene-2-carboxamide
PubChem CID40885929
Molecular FormulaC24H14N2O3S
Molecular Weight410.45 g/mol
Exact Mass410.07
IUPAC Name4-oxo-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)chromene-2-carboxamide
SMILESC#CCn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2c3ccccc3ccc21
InChIInChI=1S/C24H14N2O3S/c1-2-13-26-18-12-11-15-7-3-4-8-16(15)22(18)30-24(26)25-23(28)21-14-19(27)17-9-5-6-10-20(17)29-21/h1,3-12,14H,13H2/b25-24-
InChIKeyNLOKSGRCJKSOPB-IZHYLOQSSA-N
XLogP4.34
TPSA64.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)chromene-2-carboxamide?
The IUPAC name of 4-oxo-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)chromene-2-carboxamide (CID 40885929) is 4-oxo-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)chromene-2-carboxamide.
What is the SMILES notation for 4-oxo-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)chromene-2-carboxamide?
The canonical SMILES for 4-oxo-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)chromene-2-carboxamide is C#CCn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2c3ccccc3ccc21.
What is the InChIKey of 4-oxo-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)chromene-2-carboxamide?
The InChIKey is NLOKSGRCJKSOPB-IZHYLOQSSA-N. The full InChI is InChI=1S/C24H14N2O3S/c1-2-13-26-18-12-11-15-7-3-4-8-16(15)22(18)30-24(26)25-23(28)21-14-19(27)17-9-5-6-10-20(17)29-21/h1,3-12,14H,13H2/b25-24-.
What are the key properties of 4-oxo-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)chromene-2-carboxamide?
4-oxo-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)chromene-2-carboxamide has a molecular weight of 410.45 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-(3-prop-2-ynylbenzo[g][1,3]benzothiazol-2-ylidene)chromene-2-carboxamide is sourced from PubChem (CID 40885929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).