1-(2-butylsulfanyl-1,3-benzothiazol-6-yl)pyrrole-2,5-dione

C15H14N2O2S2 — CID 30842999

IUPAC1-(2-butylsulfanyl-1,3-benzothiazol-6-yl)pyrrole-2,5-dione
SMILESCCCCSc1nc2ccc(N3C(=O)C=CC3=O)cc2s1
InChIInChI=1S/C15H14N2O2S2/c1-2-3-8-20-15-16-11-5-4-10(9-12(11)21-15)17-13(18)6-7-14(17)19/h4-7,9H,2-3,8H2,1H3
InChIKeyNIUCOUAUSMVUMZ-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.62
Rot. Bonds5

About 1-(2-butylsulfanyl-1,3-benzothiazol-6-yl)pyrrole-2,5-dione

1-(2-butylsulfanyl-1,3-benzothiazol-6-yl)pyrrole-2,5-dione (PubChem CID 30842999) has the molecular formula C15H14N2O2S2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 1-(2-butylsulfanyl-1,3-benzothiazol-6-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-butylsulfanyl-1,3-benzothiazol-6-yl)pyrrole-2,5-dione
PubChem CID30842999
Molecular FormulaC15H14N2O2S2
Molecular Weight318.42 g/mol
Exact Mass318.05
IUPAC Name1-(2-butylsulfanyl-1,3-benzothiazol-6-yl)pyrrole-2,5-dione
SMILESCCCCSc1nc2ccc(N3C(=O)C=CC3=O)cc2s1
InChIInChI=1S/C15H14N2O2S2/c1-2-3-8-20-15-16-11-5-4-10(9-12(11)21-15)17-13(18)6-7-14(17)19/h4-7,9H,2-3,8H2,1H3
InChIKeyNIUCOUAUSMVUMZ-UHFFFAOYSA-N
XLogP3.62
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butylsulfanyl-1,3-benzothiazol-6-amine
CID 3101507
methyl 2-butylsulfanyl-1,3-benzothiazole-6-carboxylate
CID 57414563
3-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]propanoic acid
CID 1364156
(1S,2S,6R,7R)-4-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1379559
2-[2-[2-(2-methoxyphenoxy)ethylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 2264126
2-(2-methylsulfanyl-1,3-benzothiazol-6-yl)isoindole-1,3-dione
CID 699035
2-[[6-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-1,3-benzothiazol-2-yl]sulfanyl]-N,N-dimethylacetamide
CID 124553144
2-[2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 21208709
2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]isoindole-1,3-dione
CID 4235792
N-benzyl-2-hexylsulfanyl-1,3-benzothiazole-6-sulfonamide
CID 141031818
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-butylacetamide
CID 5204003
2-ethylsulfanyl-6-methyl-1,3-benzothiazole
CID 119093087

Frequently Asked Questions

What is the IUPAC name of 1-(2-butylsulfanyl-1,3-benzothiazol-6-yl)pyrrole-2,5-dione?
The IUPAC name of 1-(2-butylsulfanyl-1,3-benzothiazol-6-yl)pyrrole-2,5-dione (CID 30842999) is 1-(2-butylsulfanyl-1,3-benzothiazol-6-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-butylsulfanyl-1,3-benzothiazol-6-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2-butylsulfanyl-1,3-benzothiazol-6-yl)pyrrole-2,5-dione is CCCCSc1nc2ccc(N3C(=O)C=CC3=O)cc2s1.
What is the InChIKey of 1-(2-butylsulfanyl-1,3-benzothiazol-6-yl)pyrrole-2,5-dione?
The InChIKey is NIUCOUAUSMVUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S2/c1-2-3-8-20-15-16-11-5-4-10(9-12(11)21-15)17-13(18)6-7-14(17)19/h4-7,9H,2-3,8H2,1H3.
What are the key properties of 1-(2-butylsulfanyl-1,3-benzothiazol-6-yl)pyrrole-2,5-dione?
1-(2-butylsulfanyl-1,3-benzothiazol-6-yl)pyrrole-2,5-dione has a molecular weight of 318.42 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butylsulfanyl-1,3-benzothiazol-6-yl)pyrrole-2,5-dione is sourced from PubChem (CID 30842999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).