ethyl 3-[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]-2-cyanoprop-2-enoate

C22H14N2O4S — CID 138374061

IUPACethyl 3-[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1coc2ccc(-c3nc4ccccc4s3)cc2c1=O
InChIInChI=1S/C22H14N2O4S/c1-2-27-22(26)14(11-23)9-15-12-28-18-8-7-13(10-16(18)20(15)25)21-24-17-5-3-4-6-19(17)29-21/h3-10,12H,2H2,1H3
InChIKeyNVRGWVLCPWGYJB-UHFFFAOYSA-N
MW402.43 g/mol
LogP4.54
Rot. Bonds4

About ethyl 3-[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]-2-cyanoprop-2-enoate

ethyl 3-[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]-2-cyanoprop-2-enoate (PubChem CID 138374061) has the molecular formula C22H14N2O4S and a molecular weight of 402.43 g/mol. Its IUPAC name is ethyl 3-[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]-2-cyanoprop-2-enoate
PubChem CID138374061
Molecular FormulaC22H14N2O4S
Molecular Weight402.43 g/mol
Exact Mass402.07
IUPAC Nameethyl 3-[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1coc2ccc(-c3nc4ccccc4s3)cc2c1=O
InChIInChI=1S/C22H14N2O4S/c1-2-27-22(26)14(11-23)9-15-12-28-18-8-7-13(10-16(18)20(15)25)21-24-17-5-3-4-6-19(17)29-21/h3-10,12H,2H2,1H3
InChIKeyNVRGWVLCPWGYJB-UHFFFAOYSA-N
XLogP4.54
TPSA93.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]-2-cyanoprop-2-enoate (CID 138374061) is ethyl 3-[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]-2-cyanoprop-2-enoate is CCOC(=O)C(C#N)=Cc1coc2ccc(-c3nc4ccccc4s3)cc2c1=O.
What is the InChIKey of ethyl 3-[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]-2-cyanoprop-2-enoate?
The InChIKey is NVRGWVLCPWGYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O4S/c1-2-27-22(26)14(11-23)9-15-12-28-18-8-7-13(10-16(18)20(15)25)21-24-17-5-3-4-6-19(17)29-21/h3-10,12H,2H2,1H3.
What are the key properties of ethyl 3-[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]-2-cyanoprop-2-enoate?
ethyl 3-[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]-2-cyanoprop-2-enoate has a molecular weight of 402.43 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-(1,3-benzothiazol-2-yl)-4-oxochromen-3-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 138374061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).