N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide

C21H24N2O4S2 — CID 4119286

IUPACN-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2C)cc1
InChIInChI=1S/C21H24N2O4S2/c1-4-5-6-13-27-16-9-7-15(8-10-16)20(24)22-21-23(2)18-12-11-17(29(3,25)26)14-19(18)28-21/h7-12,14H,4-6,13H2,1-3H3/b22-21-
InChIKeyPMJSUUOAFCIVJL-DQRAZIAOSA-N
MW432.57 g/mol
LogP3.95
Rot. Bonds7

About N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide

N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide (PubChem CID 4119286) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide.

Molecular Properties

Compound NameN-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
PubChem CID4119286
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC NameN-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2C)cc1
InChIInChI=1S/C21H24N2O4S2/c1-4-5-6-13-27-16-9-7-15(8-10-16)20(24)22-21-23(2)18-12-11-17(29(3,25)26)14-19(18)28-21/h7-12,14H,4-6,13H2,1-3H3/b22-21-
InChIKeyPMJSUUOAFCIVJL-DQRAZIAOSA-N
XLogP3.95
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.95
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

4-butoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5252740
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 5051566
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 3267822
4-butoxy-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 4578654
4-butoxy-N-[3-(2-ethoxyethyl)-6-sulfamoyl-1,3-benzothiazol-2-ylidene]benzamide
CID 5235836
N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 3614888
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 5051037
methyl 3-methyl-2-(3-pentoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 5073015
4-butoxy-N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)benzamide
CID 16850641
methyl 2-(3-butoxybenzoyl)imino-3-methyl-1,3-benzothiazole-6-carboxylate
CID 3629041
3-butoxy-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3711055
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-ethoxybenzamide
CID 3279559

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide?
The IUPAC name of N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide (CID 4119286) is N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide.
What is the SMILES notation for N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide?
The canonical SMILES for N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)/N=c2\sc3cc(S(C)(=O)=O)ccc3n2C)cc1.
What is the InChIKey of N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide?
The InChIKey is PMJSUUOAFCIVJL-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-4-5-6-13-27-16-9-7-15(8-10-16)20(24)22-21-23(2)18-12-11-17(29(3,25)26)14-19(18)28-21/h7-12,14H,4-6,13H2,1-3H3/b22-21-.
What are the key properties of N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide?
N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide has a molecular weight of 432.57 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide is sourced from PubChem (CID 4119286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).