methyl 3-methyl-2-(3-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate

C22H24N2O4S — CID 5073015

IUPACmethyl 3-methyl-2-(3-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCCCCOc1cccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2C)c1
InChIInChI=1S/C22H24N2O4S/c1-4-5-6-12-28-17-9-7-8-15(13-17)20(25)23-22-24(2)18-11-10-16(21(26)27-3)14-19(18)29-22/h7-11,13-14H,4-6,12H2,1-3H3/b23-22-
InChIKeyJXBVJNBKLZOZRK-FCQUAONHSA-N
MW412.51 g/mol
LogP4.34
Rot. Bonds7

About methyl 3-methyl-2-(3-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate

methyl 3-methyl-2-(3-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate (PubChem CID 5073015) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is methyl 3-methyl-2-(3-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-(3-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
PubChem CID5073015
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Namemethyl 3-methyl-2-(3-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
SMILESCCCCCOc1cccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2C)c1
InChIInChI=1S/C22H24N2O4S/c1-4-5-6-12-28-17-9-7-8-15(13-17)20(25)23-22-24(2)18-11-10-16(21(26)27-3)14-19(18)29-22/h7-11,13-14H,4-6,12H2,1-3H3/b23-22-
InChIKeyJXBVJNBKLZOZRK-FCQUAONHSA-N
XLogP4.34
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-butoxybenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 3629041
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 5051037
3-butoxy-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3711055
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 5051566
3-butoxy-N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984384
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 3572098
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 3267822
N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-pentoxybenzamide
CID 30680347
methyl 3-ethyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4112256
methyl 2-[2-(3-butoxybenzoyl)imino-6-methoxy-1,3-benzothiazol-3-yl]acetate
CID 4142709
3-butoxy-N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3657342
methyl 2-(4-butoxybenzoyl)imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 3443172

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-(3-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 3-methyl-2-(3-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate (CID 5073015) is methyl 3-methyl-2-(3-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-(3-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 3-methyl-2-(3-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate is CCCCCOc1cccc(C(=O)/N=c2\sc3cc(C(=O)OC)ccc3n2C)c1.
What is the InChIKey of methyl 3-methyl-2-(3-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate?
The InChIKey is JXBVJNBKLZOZRK-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-4-5-6-12-28-17-9-7-8-15(13-17)20(25)23-22-24(2)18-11-10-16(21(26)27-3)14-19(18)29-22/h7-11,13-14H,4-6,12H2,1-3H3/b23-22-.
What are the key properties of methyl 3-methyl-2-(3-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate?
methyl 3-methyl-2-(3-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate has a molecular weight of 412.51 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-(3-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 5073015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).