N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-oxochromene-3-carboxamide

C20H14N2O5S — CID 7154044

IUPACN-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-oxochromene-3-carboxamide
SMILESCCn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc3c(cc21)OCO3
InChIInChI=1S/C20H14N2O5S/c1-2-22-13-8-15-16(26-10-25-15)9-17(13)28-20(22)21-18(23)12-7-11-5-3-4-6-14(11)27-19(12)24/h3-9H,2,10H2,1H3/b21-20-
InChIKeyCXKVRDQULFQJJE-MRCUWXFGSA-N
MW394.41 g/mol
LogP3.30
Rot. Bonds2

About N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-oxochromene-3-carboxamide

N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-oxochromene-3-carboxamide (PubChem CID 7154044) has the molecular formula C20H14N2O5S and a molecular weight of 394.41 g/mol. Its IUPAC name is N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-oxochromene-3-carboxamide
PubChem CID7154044
Molecular FormulaC20H14N2O5S
Molecular Weight394.41 g/mol
Exact Mass394.06
IUPAC NameN-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-oxochromene-3-carboxamide
SMILESCCn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc3c(cc21)OCO3
InChIInChI=1S/C20H14N2O5S/c1-2-22-13-8-15-16(26-10-25-15)9-17(13)28-20(22)21-18(23)12-7-11-5-3-4-6-14(11)27-19(12)24/h3-9H,2,10H2,1H3/b21-20-
InChIKeyCXKVRDQULFQJJE-MRCUWXFGSA-N
XLogP3.30
TPSA83.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)naphthalene-1-carboxamide
CID 42388210
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-methoxynaphthalene-2-carboxamide
CID 42388277
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-fluorobenzamide
CID 7154142
3-oxo-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzo[f]chromene-2-carboxamide
CID 41007124
N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 43984891
N-(6-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 40885271
2-bromo-N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 42387985
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-2-oxochromene-3-carboxamide
CID 43984493
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2,5-dimethoxybenzamide
CID 16849024
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-2-oxochromene-3-carboxamide
CID 4625675
methyl 3-[2-(3-oxobenzo[f]chromene-2-carbonyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]propanoate
CID 41136301
2-methoxy-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 40697376

Frequently Asked Questions

What is the IUPAC name of N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-oxochromene-3-carboxamide?
The IUPAC name of N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-oxochromene-3-carboxamide (CID 7154044) is N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-oxochromene-3-carboxamide?
The canonical SMILES for N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-oxochromene-3-carboxamide is CCn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cc3c(cc21)OCO3.
What is the InChIKey of N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-oxochromene-3-carboxamide?
The InChIKey is CXKVRDQULFQJJE-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H14N2O5S/c1-2-22-13-8-15-16(26-10-25-15)9-17(13)28-20(22)21-18(23)12-7-11-5-3-4-6-14(11)27-19(12)24/h3-9H,2,10H2,1H3/b21-20-.
What are the key properties of N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-oxochromene-3-carboxamide?
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-oxochromene-3-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-oxochromene-3-carboxamide is sourced from PubChem (CID 7154044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).