2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone

C23H22N4O5S2 — CID 135728955

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C23H22N4O5S2/c28-22(16-24-23-20-7-3-4-8-21(20)33(29,30)25-23)26-11-13-27(14-12-26)34(31,32)19-10-9-17-5-1-2-6-18(17)15-19/h1-10,15H,11-14,16H2,(H,24,25)
InChIKeyMTTLOJJUOGPVKO-UHFFFAOYSA-N
MW498.59 g/mol
LogP1.41
Rot. Bonds4

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone (PubChem CID 135728955) has the molecular formula C23H22N4O5S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
PubChem CID135728955
Molecular FormulaC23H22N4O5S2
Molecular Weight498.59 g/mol
Exact Mass498.10
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
SMILESO=C(C/N=C1\NS(=O)(=O)c2ccccc21)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C23H22N4O5S2/c28-22(16-24-23-20-7-3-4-8-21(20)33(29,30)25-23)26-11-13-27(14-12-26)34(31,32)19-10-9-17-5-1-2-6-18(17)15-19/h1-10,15H,11-14,16H2,(H,24,25)
InChIKeyMTTLOJJUOGPVKO-UHFFFAOYSA-N
XLogP1.41
TPSA116.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(1,4-diazepan-1-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethanone
CID 137098179
2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2446309
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 135874267
3,3-dimethyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)butan-1-one
CID 17478579
2-methoxy-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 9495933
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 154772916
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 135623896
2-(cyclopropylmethylamino)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 119678254
2-(4-methylpiperazine-1,4-diium-1-yl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 8896201
2-(4-chlorophenyl)sulfanyl-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 2632052
2-(2-hydroxyphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 4807182
4-[2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 45417208

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone (CID 135728955) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone is O=C(C/N=C1\NS(=O)(=O)c2ccccc21)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
The InChIKey is MTTLOJJUOGPVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S2/c28-22(16-24-23-20-7-3-4-8-21(20)33(29,30)25-23)26-11-13-27(14-12-26)34(31,32)19-10-9-17-5-1-2-6-18(17)15-19/h1-10,15H,11-14,16H2,(H,24,25).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone has a molecular weight of 498.59 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone is sourced from PubChem (CID 135728955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).