3-(benzenesulfonyl)-N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide

C21H24N2O4S2 — CID 41001584

IUPAC3-(benzenesulfonyl)-N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESCCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2cccc(OCC)c21
InChIInChI=1S/C21H24N2O4S2/c1-3-14-23-20-17(27-4-2)11-8-12-18(20)28-21(23)22-19(24)13-15-29(25,26)16-9-6-5-7-10-16/h5-12H,3-4,13-15H2,1-2H3/b22-21-
InChIKeyDIIHBBHRINKJPS-DQRAZIAOSA-N
MW432.57 g/mol
LogP3.80
Rot. Bonds8

About 3-(benzenesulfonyl)-N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide

3-(benzenesulfonyl)-N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide (PubChem CID 41001584) has the molecular formula C21H24N2O4S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
PubChem CID41001584
Molecular FormulaC21H24N2O4S2
Molecular Weight432.57 g/mol
Exact Mass432.12
IUPAC Name3-(benzenesulfonyl)-N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESCCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2cccc(OCC)c21
InChIInChI=1S/C21H24N2O4S2/c1-3-14-23-20-17(27-4-2)11-8-12-18(20)28-21(23)22-19(24)13-15-29(25,26)16-9-6-5-7-10-16/h5-12H,3-4,13-15H2,1-2H3/b22-21-
InChIKeyDIIHBBHRINKJPS-DQRAZIAOSA-N
XLogP3.80
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(benzenesulfonyl)-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7153853
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
CID 7519885
2-(benzenesulfonyl)-N-(4-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7541367
3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40697651
4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25406914
N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 7541320
N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 7153310
N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pentanamide
CID 2151421
methyl 4-[(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 41001377
3-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 18573209
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenylsulfanylpropanamide
CID 3457769
3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42387908

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide (CID 41001584) is 3-(benzenesulfonyl)-N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide is CCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2cccc(OCC)c21.
What is the InChIKey of 3-(benzenesulfonyl)-N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide?
The InChIKey is DIIHBBHRINKJPS-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O4S2/c1-3-14-23-20-17(27-4-2)11-8-12-18(20)28-21(23)22-19(24)13-15-29(25,26)16-9-6-5-7-10-16/h5-12H,3-4,13-15H2,1-2H3/b22-21-.
What are the key properties of 3-(benzenesulfonyl)-N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide?
3-(benzenesulfonyl)-N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide has a molecular weight of 432.57 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide is sourced from PubChem (CID 41001584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).