3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one

C18H13NO3S — CID 934492

IUPAC3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one
SMILESCCOc1cccc2cc(-c3nc4ccccc4s3)c(=O)oc12
InChIInChI=1S/C18H13NO3S/c1-2-21-14-8-5-6-11-10-12(18(20)22-16(11)14)17-19-13-7-3-4-9-15(13)23-17/h3-10H,2H2,1H3
InChIKeyCSCMGYLIXABGKM-UHFFFAOYSA-N
MW323.37 g/mol
LogP4.47
Rot. Bonds3

About 3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one

3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one (PubChem CID 934492) has the molecular formula C18H13NO3S and a molecular weight of 323.37 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one
PubChem CID934492
Molecular FormulaC18H13NO3S
Molecular Weight323.37 g/mol
Exact Mass323.06
IUPAC Name3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one
SMILESCCOc1cccc2cc(-c3nc4ccccc4s3)c(=O)oc12
InChIInChI=1S/C18H13NO3S/c1-2-21-14-8-5-6-11-10-12(18(20)22-16(11)14)17-19-13-7-3-4-9-15(13)23-17/h3-10H,2H2,1H3
InChIKeyCSCMGYLIXABGKM-UHFFFAOYSA-N
XLogP4.47
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzothiazol-2-yl)-8-ethoxy-2-oxochromene-3-carboxamide
CID 3475700
3-(2-amino-1,3-thiazol-4-yl)-8-ethoxychromen-2-one
CID 5207452
2-(2-ethoxy-3-methoxyphenyl)-1,3-benzothiazole
CID 16766166
8-ethoxy-3-(6-methylimidazo[2,1-b][1,3]benzothiazol-2-yl)chromen-2-one
CID 4066054
3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one
CID 3608615
N-[4-(8-ethoxy-2-oxochromen-3-yl)-1,3-thiazol-2-yl]acetamide
CID 4098996
3-(1,3-benzothiazol-2-yl)-8-[(dibutylamino)methyl]-7-hydroxychromen-2-one
CID 136753014
8-ethoxy-3-(6-methylimidazo[1,2-a]pyridin-2-yl)chromen-2-one
CID 3240765
3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one
CID 1119428
3-[3-(4-amino-1,2,5-oxadiazol-3-yl)-1,2,4-oxadiazol-5-yl]-8-ethoxychromen-2-one
CID 20904324
8-ethoxy-2-oxochromene-3-sulfonamide
CID 164628509
3-acetyl-8-ethoxychromen-2-one
CID 3266617

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one (CID 934492) is 3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one is CCOc1cccc2cc(-c3nc4ccccc4s3)c(=O)oc12.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one?
The InChIKey is CSCMGYLIXABGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3S/c1-2-21-14-8-5-6-11-10-12(18(20)22-16(11)14)17-19-13-7-3-4-9-15(13)23-17/h3-10H,2H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one?
3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one has a molecular weight of 323.37 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-8-ethoxychromen-2-one is sourced from PubChem (CID 934492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).