N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide

C20H21ClN2O5S — CID 4658804

IUPACN-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide
SMILESCOCCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(Cl)ccc21
InChIInChI=1S/C20H21ClN2O5S/c1-25-8-7-23-14-6-5-13(21)11-17(14)29-20(23)22-19(24)12-9-15(26-2)18(28-4)16(10-12)27-3/h5-6,9-11H,7-8H2,1-4H3/b22-20-
InChIKeyPTKWCYKWXPZFHJ-XDOYNYLZSA-N
MW436.92 g/mol
LogP3.77
Rot. Bonds7

About N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide

N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide (PubChem CID 4658804) has the molecular formula C20H21ClN2O5S and a molecular weight of 436.92 g/mol. Its IUPAC name is N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide
PubChem CID4658804
Molecular FormulaC20H21ClN2O5S
Molecular Weight436.92 g/mol
Exact Mass436.09
IUPAC NameN-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide
SMILESCOCCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(Cl)ccc21
InChIInChI=1S/C20H21ClN2O5S/c1-25-8-7-23-14-6-5-13(21)11-17(14)29-20(23)22-19(24)12-9-15(26-2)18(28-4)16(10-12)27-3/h5-6,9-11H,7-8H2,1-4H3/b22-20-
InChIKeyPTKWCYKWXPZFHJ-XDOYNYLZSA-N
XLogP3.77
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-3,4,5-trimethoxybenzamide
CID 4320569
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide
CID 40886403
3,5-dichloro-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3554328
4-chloro-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4146348
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-cyanobenzamide
CID 3271136
3-bromo-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3530896
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2,2-dimethylpropanamide
CID 3624208
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 3392087
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 3618878
5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methoxybenzamide
CID 43937943
3,4,5-trimethoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7540621
3-butoxy-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3657342

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide (CID 4658804) is N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide is COCCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(Cl)ccc21.
What is the InChIKey of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide?
The InChIKey is PTKWCYKWXPZFHJ-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H21ClN2O5S/c1-25-8-7-23-14-6-5-13(21)11-17(14)29-20(23)22-19(24)12-9-15(26-2)18(28-4)16(10-12)27-3/h5-6,9-11H,7-8H2,1-4H3/b22-20-.
What are the key properties of N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide?
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide has a molecular weight of 436.92 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 4658804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).