2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

C19H14ClNO5S — CID 42978087

IUPAC2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCc1cc2oc(=O)cc(CN3C(=O)c4ccccc4S3(=O)=O)c2cc1Cl
InChIInChI=1S/C19H14ClNO5S/c1-2-11-7-16-14(9-15(11)20)12(8-18(22)26-16)10-21-19(23)13-5-3-4-6-17(13)27(21,24)25/h3-9H,2,10H2,1H3
InChIKeyYCFHHFOBBPBLME-UHFFFAOYSA-N
MW403.84 g/mol
LogP3.35
Rot. Bonds3

About 2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 42978087) has the molecular formula C19H14ClNO5S and a molecular weight of 403.84 g/mol. Its IUPAC name is 2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID42978087
Molecular FormulaC19H14ClNO5S
Molecular Weight403.84 g/mol
Exact Mass403.03
IUPAC Name2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESCCc1cc2oc(=O)cc(CN3C(=O)c4ccccc4S3(=O)=O)c2cc1Cl
InChIInChI=1S/C19H14ClNO5S/c1-2-11-7-16-14(9-15(11)20)12(8-18(22)26-16)10-21-19(23)13-5-3-4-6-17(13)27(21,24)25/h3-9H,2,10H2,1H3
InChIKeyYCFHHFOBBPBLME-UHFFFAOYSA-N
XLogP3.35
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 42978087) is 2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is CCc1cc2oc(=O)cc(CN3C(=O)c4ccccc4S3(=O)=O)c2cc1Cl.
What is the InChIKey of 2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is YCFHHFOBBPBLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO5S/c1-2-11-7-16-14(9-15(11)20)12(8-18(22)26-16)10-21-19(23)13-5-3-4-6-17(13)27(21,24)25/h3-9H,2,10H2,1H3.
What are the key properties of 2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 403.84 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 42978087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).