N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide

C19H18Cl2N2O4S — CID 40886481

IUPACN-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C19H18Cl2N2O4S/c1-25-9-8-23-17-15(7-5-12(20)16(17)21)28-19(23)22-18(24)11-4-6-13(26-2)14(10-11)27-3/h4-7,10H,8-9H2,1-3H3/b22-19-
InChIKeyALIQULJYQLLACN-QOCHGBHMSA-N
MW441.34 g/mol
LogP4.41
Rot. Bonds6

About N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide

N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide (PubChem CID 40886481) has the molecular formula C19H18Cl2N2O4S and a molecular weight of 441.34 g/mol. Its IUPAC name is N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
PubChem CID40886481
Molecular FormulaC19H18Cl2N2O4S
Molecular Weight441.34 g/mol
Exact Mass440.04
IUPAC NameN-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2ccc(Cl)c(Cl)c21
InChIInChI=1S/C19H18Cl2N2O4S/c1-25-9-8-23-17-15(7-5-12(20)16(17)21)28-19(23)22-18(24)11-4-6-13(26-2)14(10-11)27-3/h4-7,10H,8-9H2,1-3H3/b22-19-
InChIKeyALIQULJYQLLACN-QOCHGBHMSA-N
XLogP4.41
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.34
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-fluorobenzamide
CID 40886341
N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide
CID 41202679
N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 43938664
N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 41202477
N,N'-bis[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]decanediamide
CID 43939001
4-chloro-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43939019
4-acetyl-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41202639
N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 40888404
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide
CID 40886403
N-(4-chloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3,4-dimethoxybenzamide
CID 2151352
3-methoxy-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 7152892
3,4-dimethoxy-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3474147

Frequently Asked Questions

What is the IUPAC name of N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide (CID 40886481) is N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide is COCCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2ccc(Cl)c(Cl)c21.
What is the InChIKey of N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide?
The InChIKey is ALIQULJYQLLACN-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H18Cl2N2O4S/c1-25-9-8-23-17-15(7-5-12(20)16(17)21)28-19(23)22-18(24)11-4-6-13(26-2)14(10-11)27-3/h4-7,10H,8-9H2,1-3H3/b22-19-.
What are the key properties of N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide?
N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide has a molecular weight of 441.34 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4-dimethoxybenzamide is sourced from PubChem (CID 40886481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).