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'}

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Related Compounds

2-[(7-methyl-2-oxochromen-4-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 4574898
6-chloro-7-ethyl-4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 55351153
6-chloro-7-ethyl-4-[(4-phenylmethoxypiperidin-1-yl)methyl]chromen-2-one
CID 55470792
2-[(2-chlorophenyl)methyl]-6-iodo-1,1-dioxo-1,2-benzothiazol-3-one
CID 79783762
6-chloro-7-ethyl-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]chromen-2-one
CID 111113877
4-[(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2630600
2-[(2,6-dimethyl-4-pyridinyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 1399911
2-[(5-fluoro-1,3-benzoxazol-2-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 71920694
6-chloro-4-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-7-ethylchromen-2-one
CID 46801636
2-[(5-fluoro-2-methoxyphenyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 8708928
2-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 2815174
6-chloro-4-ethyl-7-phenylmethoxychromen-2-one
CID 886322

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).