N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide

C21H18N2O3S — CID 7154071

IUPACN-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
SMILESCCc1cccc2s/c(=N\C(=O)c3coc4ccccc4c3=O)n(CC)c12
InChIInChI=1S/C21H18N2O3S/c1-3-13-8-7-11-17-18(13)23(4-2)21(27-17)22-20(25)15-12-26-16-10-6-5-9-14(16)19(15)24/h5-12H,3-4H2,1-2H3/b22-21-
InChIKeyNMYMREJVKCYNBX-DQRAZIAOSA-N
MW378.45 g/mol
LogP4.13
Rot. Bonds3

About N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide

N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide (PubChem CID 7154071) has the molecular formula C21H18N2O3S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
PubChem CID7154071
Molecular FormulaC21H18N2O3S
Molecular Weight378.45 g/mol
Exact Mass378.10
IUPAC NameN-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
SMILESCCc1cccc2s/c(=N\C(=O)c3coc4ccccc4c3=O)n(CC)c12
InChIInChI=1S/C21H18N2O3S/c1-3-13-8-7-11-17-18(13)23(4-2)21(27-17)22-20(25)15-12-26-16-10-6-5-9-14(16)19(15)24/h5-12H,3-4H2,1-2H3/b22-21-
InChIKeyNMYMREJVKCYNBX-DQRAZIAOSA-N
XLogP4.13
TPSA64.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
CID 4106571
methyl 2-[4-chloro-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204917
4-oxo-N-(3-propyl-1,3-benzothiazol-2-ylidene)chromene-3-carboxamide
CID 7540518
methyl 2-[4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7153697
N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
CID 43979320
methyl 2-[5-chloro-4-methyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204912
N-(5,6-dimethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide
CID 41134445
2-chloro-N-(4-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4187487
methyl 2-[4,6-dimethyl-2-(4-oxochromene-3-carbonyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41204916
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-4-oxochromene-3-carboxamide
CID 4106125
ethyl 3,4-dimethyl-2-(4-oxochromene-3-carbonyl)imino-1,3-thiazole-5-carboxylate
CID 3608556
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-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide?
The IUPAC name of N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide (CID 7154071) is N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide.
What is the SMILES notation for N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide?
The canonical SMILES for N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide is CCc1cccc2s/c(=N\C(=O)c3coc4ccccc4c3=O)n(CC)c12.
What is the InChIKey of N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide?
The InChIKey is NMYMREJVKCYNBX-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H18N2O3S/c1-3-13-8-7-11-17-18(13)23(4-2)21(27-17)22-20(25)15-12-26-16-10-6-5-9-14(16)19(15)24/h5-12H,3-4H2,1-2H3/b22-21-.
What are the key properties of N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide?
N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-4-oxochromene-3-carboxamide is sourced from PubChem (CID 7154071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).