3-[[2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]methyl]-N-methylbenzamide

C23H18ClN3O2S — CID 83283830

IUPAC3-[[2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2/c(=N/C(=O)c3cccc(Cl)c3)sc3ccccc32)c1
InChIInChI=1S/C23H18ClN3O2S/c1-25-21(28)16-7-4-6-15(12-16)14-27-19-10-2-3-11-20(19)30-23(27)26-22(29)17-8-5-9-18(24)13-17/h2-13H,14H2,1H3,(H,25,28)/b26-23-
InChIKeyHBYGKULESAYWDP-RWEWTDSWSA-N
MW435.94 g/mol
LogP4.51
Rot. Bonds4

About 3-[[2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]methyl]-N-methylbenzamide

3-[[2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]methyl]-N-methylbenzamide (PubChem CID 83283830) has the molecular formula C23H18ClN3O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is 3-[[2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]methyl]-N-methylbenzamide
PubChem CID83283830
Molecular FormulaC23H18ClN3O2S
Molecular Weight435.94 g/mol
Exact Mass435.08
IUPAC Name3-[[2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Cn2/c(=N/C(=O)c3cccc(Cl)c3)sc3ccccc32)c1
InChIInChI=1S/C23H18ClN3O2S/c1-25-21(28)16-7-4-6-15(12-16)14-27-19-10-2-3-11-20(19)30-23(27)26-22(29)17-8-5-9-18(24)13-17/h2-13H,14H2,1H3,(H,25,28)/b26-23-
InChIKeyHBYGKULESAYWDP-RWEWTDSWSA-N
XLogP4.51
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.94
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[3-[[4-(methylcarbamoyl)phenyl]methyl]-1,3-thiazol-2-ylidene]benzamide
CID 46137185
3-chloro-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047892
3-[(3-chlorophenyl)methyl]-1,3-benzothiazol-2-one;hydrate
CID 51056962
methyl 2-[2-(3-chlorobenzoyl)imino-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 40997170
3-methyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5079538
3-chloro-N-(4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885726
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 3572098
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
CID 4525294
3-chloro-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4108323
3-chloro-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 8612982
3-chloro-N-[3-(2-methoxyethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 5157854
N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-chlorobenzamide
CID 4195163

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]methyl]-N-methylbenzamide (CID 83283830) is 3-[[2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]methyl]-N-methylbenzamide is CNC(=O)c1cccc(Cn2/c(=N/C(=O)c3cccc(Cl)c3)sc3ccccc32)c1.
What is the InChIKey of 3-[[2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]methyl]-N-methylbenzamide?
The InChIKey is HBYGKULESAYWDP-RWEWTDSWSA-N. The full InChI is InChI=1S/C23H18ClN3O2S/c1-25-21(28)16-7-4-6-15(12-16)14-27-19-10-2-3-11-20(19)30-23(27)26-22(29)17-8-5-9-18(24)13-17/h2-13H,14H2,1H3,(H,25,28)/b26-23-.
What are the key properties of 3-[[2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]methyl]-N-methylbenzamide?
3-[[2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]methyl]-N-methylbenzamide has a molecular weight of 435.94 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chlorobenzoyl)imino-1,3-benzothiazol-3-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 83283830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).