N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide

C23H28N2O4S2 — CID 25407297

IUPACN-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
SMILESCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(OC)cc2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C23H28N2O4S2/c1-5-25-20-13-8-17(16(2)3)15-21(20)30-23(25)24-22(26)7-6-14-31(27,28)19-11-9-18(29-4)10-12-19/h8-13,15-16H,5-7,14H2,1-4H3/b24-23-
InChIKeyWMPOTLUCFSPVJH-VHXPQNKSSA-N
MW460.62 g/mol
LogP4.54
Rot. Bonds8

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

N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide (PubChem CID 25407297) has the molecular formula C23H28N2O4S2 and a molecular weight of 460.62 g/mol. Its IUPAC name is N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
PubChem CID25407297
Molecular FormulaC23H28N2O4S2
Molecular Weight460.62 g/mol
Exact Mass460.15
IUPAC NameN-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
SMILESCCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(OC)cc2)sc2cc(C(C)C)ccc21
InChIInChI=1S/C23H28N2O4S2/c1-5-25-20-13-8-17(16(2)3)15-21(20)30-23(25)24-22(26)7-6-14-31(27,28)19-11-9-18(29-4)10-12-19/h8-13,15-16H,5-7,14H2,1-4H3/b24-23-
InChIKeyWMPOTLUCFSPVJH-VHXPQNKSSA-N
XLogP4.54
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(benzenesulfonyl)-N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407011
N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408028
methyl 2-[2-[4-(4-methylphenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41087302
methyl 2-[2-[4-(4-fluorophenyl)sulfonylbutanoylimino]-6-propan-2-yl-1,3-benzothiazol-3-yl]acetate
CID 41087520
N-(3-ethyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 16850954
3-(benzenesulfonyl)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)propanamide
CID 42387824
methyl 2-[6-ethyl-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 41087419
4-(4-methoxyphenyl)sulfonyl-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087399
ethyl 2-[6-chloro-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407266
4-(benzenesulfonyl)-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087169
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(4-methylphenyl)sulfonylbutanamide
CID 41087270
4-(4-methoxyphenyl)sulfonyl-N-(6-methylsulfanyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087465

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide?
The IUPAC name of N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide (CID 25407297) is N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide.
What is the SMILES notation for N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide?
The canonical SMILES for N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide is CCn1/c(=N/C(=O)CCCS(=O)(=O)c2ccc(OC)cc2)sc2cc(C(C)C)ccc21.
What is the InChIKey of N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide?
The InChIKey is WMPOTLUCFSPVJH-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H28N2O4S2/c1-5-25-20-13-8-17(16(2)3)15-21(20)30-23(25)24-22(26)7-6-14-31(27,28)19-11-9-18(29-4)10-12-19/h8-13,15-16H,5-7,14H2,1-4H3/b24-23-.
What are the key properties of N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide?
N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide has a molecular weight of 460.62 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-4-(4-methoxyphenyl)sulfonylbutanamide is sourced from PubChem (CID 25407297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).