N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide

C21H24N2O4S2 — CID 42523030

IUPACN-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)C(C)C)cc1)n2CC
InChIInChI=1S/C21H24N2O4S2/c1-5-23-18-12-9-16(27-6-2)13-19(18)28-21(23)22-20(24)15-7-10-17(11-8-15)29(25,26)14(3)4/h7-14H,5-6H2,1-4H3/b22-21-
InChIKeyASQATJUCPDYZND-DQRAZIAOSA-N
MW432.57 g/mol
LogP4.04
Rot. Bonds6

About N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide

N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide (PubChem CID 42523030) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
PubChem CID42523030
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC NameN-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)C(C)C)cc1)n2CC
InChIInChI=1S/C21H24N2O4S2/c1-5-23-18-12-9-16(27-6-2)13-19(18)28-21(23)22-20(24)15-7-10-17(11-8-15)29(25,26)14(3)4/h7-14H,5-6H2,1-4H3/b22-21-
InChIKeyASQATJUCPDYZND-DQRAZIAOSA-N
XLogP4.04
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[6-ethoxy-2-(4-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41148895
N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 41149159
4-(dimethylsulfamoyl)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 2152640
ethyl 2-[6-ethoxy-2-[2-(4-propan-2-ylsulfonylphenyl)acetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 16838232
methyl 2-[6-ethoxy-2-[4-[ethyl(phenyl)sulfamoyl]benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 5067551
4-ethoxy-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3598474
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 3351669
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide
CID 41148807
N-(6-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-fluorobenzamide
CID 43984453
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 40700113
3-[(4-chlorophenyl)sulfonylamino]-N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121042882
4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5049721

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide?
The IUPAC name of N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide (CID 42523030) is N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide.
What is the SMILES notation for N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide?
The canonical SMILES for N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide is CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(S(=O)(=O)C(C)C)cc1)n2CC.
What is the InChIKey of N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide?
The InChIKey is ASQATJUCPDYZND-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-5-23-18-12-9-16(27-6-2)13-19(18)28-21(23)22-20(24)15-7-10-17(11-8-15)29(25,26)14(3)4/h7-14H,5-6H2,1-4H3/b22-21-.
What are the key properties of N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide?
N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide has a molecular weight of 432.57 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 42523030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).