4-(benzenesulfonyl)-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)butanamide

C22H26N2O3S2 — CID 25407011

IUPAC4-(benzenesulfonyl)-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)butanamide
SMILESCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C22H26N2O3S2/c1-4-24-19-13-12-17(16(2)3)15-20(19)28-22(24)23-21(25)11-8-14-29(26,27)18-9-6-5-7-10-18/h5-7,9-10,12-13,15-16H,4,8,11,14H2,1-3H3/b23-22-
InChIKeyDAKPJUGBLKAFDR-FCQUAONHSA-N
MW430.60 g/mol
LogP4.53
Rot. Bonds7

About 4-(benzenesulfonyl)-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)butanamide

4-(benzenesulfonyl)-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)butanamide (PubChem CID 25407011) has the molecular formula C22H26N2O3S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)butanamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)butanamide
PubChem CID25407011
Molecular FormulaC22H26N2O3S2
Molecular Weight430.60 g/mol
Exact Mass430.14
IUPAC Name4-(benzenesulfonyl)-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)butanamide
SMILESCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C22H26N2O3S2/c1-4-24-19-13-12-17(16(2)3)15-20(19)28-22(24)23-21(25)11-8-14-29(26,27)18-9-6-5-7-10-18/h5-7,9-10,12-13,15-16H,4,8,11,14H2,1-3H3/b23-22-
InChIKeyDAKPJUGBLKAFDR-FCQUAONHSA-N
XLogP4.53
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087169
N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 25407297
4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25406819
3-(benzenesulfonyl)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7153858
methyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41087302
3-(benzenesulfonyl)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)propanamide
CID 42387824
methyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41087520
3-(4-chlorophenyl)sulfonyl-N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 43984334
methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 25406944
ethyl 2-[2-[4-(benzenesulfonyl)butanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25406946
methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125392
ethyl 2-(4-benzylsulfonylbutanoylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 42558205

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)butanamide?
The IUPAC name of 4-(benzenesulfonyl)-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)butanamide (CID 25407011) is 4-(benzenesulfonyl)-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)butanamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)butanamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)butanamide is CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccccc2)sc2cc(C(C)C)ccc21.
What is the InChIKey of 4-(benzenesulfonyl)-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)butanamide?
The InChIKey is DAKPJUGBLKAFDR-FCQUAONHSA-N. The full InChI is InChI=1S/C22H26N2O3S2/c1-4-24-19-13-12-17(16(2)3)15-20(19)28-22(24)23-21(25)11-8-14-29(26,27)18-9-6-5-7-10-18/h5-7,9-10,12-13,15-16H,4,8,11,14H2,1-3H3/b23-22-.
What are the key properties of 4-(benzenesulfonyl)-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)butanamide?
4-(benzenesulfonyl)-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)butanamide has a molecular weight of 430.60 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)butanamide is sourced from PubChem (CID 25407011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).