N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide

C21H24N2O3S2 — CID 41124938

IUPACN-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide
SMILESCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(OC(C)C)cc1)n2CCSC
InChIInChI=1S/C21H24N2O3S2/c1-14(2)26-16-7-5-15(6-8-16)20(24)22-21-23(11-12-27-4)18-10-9-17(25-3)13-19(18)28-21/h5-10,13-14H,11-12H2,1-4H3/b22-21-
InChIKeyMCYZZRVRZHPAOH-DQRAZIAOSA-N
MW416.57 g/mol
LogP4.60
Rot. Bonds7

About N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide

N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide (PubChem CID 41124938) has the molecular formula C21H24N2O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide
PubChem CID41124938
Molecular FormulaC21H24N2O3S2
Molecular Weight416.57 g/mol
Exact Mass416.12
IUPAC NameN-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide
SMILESCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(OC(C)C)cc1)n2CCSC
InChIInChI=1S/C21H24N2O3S2/c1-14(2)26-16-7-5-15(6-8-16)20(24)22-21-23(11-12-27-4)18-10-9-17(25-3)13-19(18)28-21/h5-10,13-14H,11-12H2,1-4H3/b22-21-
InChIKeyMCYZZRVRZHPAOH-DQRAZIAOSA-N
XLogP4.60
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 41124918
methyl 3-(2-methoxyethyl)-2-(4-propan-2-yloxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4177376
methyl 2-benzoylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699993
4-benzoyl-N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 30680492
4-ethoxy-N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41124816
N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 40699905
N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-1,5-dimethylpyrazole-3-carboxamide
CID 16952498
2,4-dichloro-N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41124888
2,3-dimethoxy-N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41124950
N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-methyl-1,2-oxazole-5-carboxamide
CID 16880162
N-[5-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-pentoxybenzamide
CID 30680494
ethyl 2-(4-ethoxybenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125445

Frequently Asked Questions

What is the IUPAC name of N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide (CID 41124938) is N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide is COc1ccc2c(c1)s/c(=N\C(=O)c1ccc(OC(C)C)cc1)n2CCSC.
What is the InChIKey of N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide?
The InChIKey is MCYZZRVRZHPAOH-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O3S2/c1-14(2)26-16-7-5-15(6-8-16)20(24)22-21-23(11-12-27-4)18-10-9-17(25-3)13-19(18)28-21/h5-10,13-14H,11-12H2,1-4H3/b22-21-.
What are the key properties of N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide?
N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide has a molecular weight of 416.57 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 41124938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).