N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide

C21H24N2O3S2 — CID 41149159

IUPACN-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C21H24N2O3S2/c1-6-23-18-11-14(4)15(5)12-19(18)27-21(23)22-20(24)16-7-9-17(10-8-16)28(25,26)13(2)3/h7-13H,6H2,1-5H3/b22-21-
InChIKeyMWXYLRNERTYRSC-DQRAZIAOSA-N
MW416.57 g/mol
LogP4.26
Rot. Bonds4

About N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide

N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide (PubChem CID 41149159) has the molecular formula C21H24N2O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
PubChem CID41149159
Molecular FormulaC21H24N2O3S2
Molecular Weight416.57 g/mol
Exact Mass416.12
IUPAC NameN-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
SMILESCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C21H24N2O3S2/c1-6-23-18-11-14(4)15(5)12-19(18)27-21(23)22-20(24)16-7-9-17(10-8-16)28(25,26)13(2)3/h7-13H,6H2,1-5H3/b22-21-
InChIKeyMWXYLRNERTYRSC-DQRAZIAOSA-N
XLogP4.26
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
CID 7524955
N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-propan-2-ylsulfonylbenzamide
CID 41149172
4-(diethylsulfamoyl)-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047893
N-(6-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 42523030
4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047991
4-benzoyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43979739
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-ethylsulfonylbenzamide
CID 41016463
ethyl 2-[5,6-dimethyl-2-(3-propan-2-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41148323
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylsulfonylbenzamide
CID 40697761
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 40700113
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 41149037
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-propan-2-ylsulfonylbenzamide
CID 41148456

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide?
The IUPAC name of N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide (CID 41149159) is N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide.
What is the SMILES notation for N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide?
The canonical SMILES for N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide is CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)C(C)C)cc2)sc2cc(C)c(C)cc21.
What is the InChIKey of N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide?
The InChIKey is MWXYLRNERTYRSC-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O3S2/c1-6-23-18-11-14(4)15(5)12-19(18)27-21(23)22-20(24)16-7-9-17(10-8-16)28(25,26)13(2)3/h7-13H,6H2,1-5H3/b22-21-.
What are the key properties of N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide?
N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide has a molecular weight of 416.57 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 41149159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).