N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide

C21H18N2O4S — CID 4106125

IUPACN-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cc(C)ccc21
InChIInChI=1S/C21H18N2O4S/c1-13-7-8-16-18(11-13)28-21(23(16)9-10-26-2)22-20(25)15-12-27-17-6-4-3-5-14(17)19(15)24/h3-8,11-12H,9-10H2,1-2H3/b22-21-
InChIKeyURGVVSMHDJBFPI-DQRAZIAOSA-N
MW394.45 g/mol
LogP3.51
Rot. Bonds4

About N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide

N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide (PubChem CID 4106125) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide
PubChem CID4106125
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC NameN-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide
SMILESCOCCn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cc(C)ccc21
InChIInChI=1S/C21H18N2O4S/c1-13-7-8-16-18(11-13)28-21(23(16)9-10-26-2)22-20(25)15-12-27-17-6-4-3-5-14(17)19(15)24/h3-8,11-12H,9-10H2,1-2H3/b22-21-
InChIKeyURGVVSMHDJBFPI-DQRAZIAOSA-N
XLogP3.51
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide
CID 4185680
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 4099388
N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
CID 41134445
4-oxo-N-(3-propyl-1,3-benzothiazol-2-ylidene)chromene-3-carboxamide
CID 7540518
methyl 2-[6-fluoro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4296613
N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
CID 43979320
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
CID 4106571
methyl 2-[4,6-dimethyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204916
methyl 2-[5,7-dimethyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 16801192
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-phenylbenzamide
CID 3623281
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
CID 3479716
methyl 2-[6-(4-oxochromene-3-carbonyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41007151

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide?
The IUPAC name of N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide (CID 4106125) is N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide is COCCn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cc(C)ccc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide?
The InChIKey is URGVVSMHDJBFPI-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-13-7-8-16-18(11-13)28-21(23(16)9-10-26-2)22-20(25)15-12-27-17-6-4-3-5-14(17)19(15)24/h3-8,11-12H,9-10H2,1-2H3/b22-21-.
What are the key properties of N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide?
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide has a molecular weight of 394.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide is sourced from PubChem (CID 4106125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).