N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylamino)benzamide

C21H23Cl2N3O2S — CID 41202017

IUPACN-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylamino)benzamide
SMILESCCN(CC)c1ccc(C(=O)/N=c2\sc3cc(Cl)cc(Cl)c3n2CCOC)cc1
InChIInChI=1S/C21H23Cl2N3O2S/c1-4-25(5-2)16-8-6-14(7-9-16)20(27)24-21-26(10-11-28-3)19-17(23)12-15(22)13-18(19)29-21/h6-9,12-13H,4-5,10-11H2,1-3H3/b24-21-
InChIKeyBOHCFLNKBVSMOS-FLFQWRMESA-N
MW452.41 g/mol
LogP5.24
Rot. Bonds7

About N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylamino)benzamide

N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylamino)benzamide (PubChem CID 41202017) has the molecular formula C21H23Cl2N3O2S and a molecular weight of 452.41 g/mol. Its IUPAC name is N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylamino)benzamide.

Molecular Properties

Compound NameN-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylamino)benzamide
PubChem CID41202017
Molecular FormulaC21H23Cl2N3O2S
Molecular Weight452.41 g/mol
Exact Mass451.09
IUPAC NameN-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylamino)benzamide
SMILESCCN(CC)c1ccc(C(=O)/N=c2\sc3cc(Cl)cc(Cl)c3n2CCOC)cc1
InChIInChI=1S/C21H23Cl2N3O2S/c1-4-25(5-2)16-8-6-14(7-9-16)20(27)24-21-26(10-11-28-3)19-17(23)12-15(22)13-18(19)29-21/h6-9,12-13H,4-5,10-11H2,1-3H3/b24-21-
InChIKeyBOHCFLNKBVSMOS-FLFQWRMESA-N
XLogP5.24
TPSA46.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.41
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylsulfamoyl)benzamide
CID 40886330
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 40886532
2,4-dichloro-N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43938634
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 40886375
methyl 2-[4-(diethylamino)benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4613471
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide
CID 40886403
N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41202306
3,5-dichloro-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43939049
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylpropanamide
CID 7153062
4-(diethylamino)-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 4129620
4-(diethylamino)-N-[3-(2-methoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 3467372
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43938813

Frequently Asked Questions

What is the IUPAC name of N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylamino)benzamide?
The IUPAC name of N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylamino)benzamide (CID 41202017) is N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylamino)benzamide.
What is the SMILES notation for N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylamino)benzamide?
The canonical SMILES for N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylamino)benzamide is CCN(CC)c1ccc(C(=O)/N=c2\sc3cc(Cl)cc(Cl)c3n2CCOC)cc1.
What is the InChIKey of N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylamino)benzamide?
The InChIKey is BOHCFLNKBVSMOS-FLFQWRMESA-N. The full InChI is InChI=1S/C21H23Cl2N3O2S/c1-4-25(5-2)16-8-6-14(7-9-16)20(27)24-21-26(10-11-28-3)19-17(23)12-15(22)13-18(19)29-21/h6-9,12-13H,4-5,10-11H2,1-3H3/b24-21-.
What are the key properties of N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylamino)benzamide?
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylamino)benzamide has a molecular weight of 452.41 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylamino)benzamide is sourced from PubChem (CID 41202017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).