N-[5-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide

C16H13N3O4S2 — CID 89238441

IUPACN-[5-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(o1)CN(S(=O)(=O)c1ccc3ncsc3c1)C2
InChIInChI=1S/C16H13N3O4S2/c1-2-15(20)18-16-5-10-7-19(8-13(10)23-16)25(21,22)11-3-4-12-14(6-11)24-9-17-12/h2-6,9H,1,7-8H2,(H,18,20)
InChIKeyLCFABQHBFBSIOB-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.72
Rot. Bonds4

About N-[5-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide

N-[5-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide (PubChem CID 89238441) has the molecular formula C16H13N3O4S2 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide
PubChem CID89238441
Molecular FormulaC16H13N3O4S2
Molecular Weight375.43 g/mol
Exact Mass375.03
IUPAC NameN-[5-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(o1)CN(S(=O)(=O)c1ccc3ncsc3c1)C2
InChIInChI=1S/C16H13N3O4S2/c1-2-15(20)18-16-5-10-7-19(8-13(10)23-16)25(21,22)11-3-4-12-14(6-11)24-9-17-12/h2-6,9H,1,7-8H2,(H,18,20)
InChIKeyLCFABQHBFBSIOB-UHFFFAOYSA-N
XLogP2.72
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-(4-cyclopentyloxyphenyl)sulfonyl-4,6-dihydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89237448
N-[1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpiperidin-4-yl]prop-2-enamide
CID 89236543
[2-phenyl-1-[4-[[2-(prop-2-enoylamino)-4,6-dihydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]ethyl]carbamic acid
CID 89238579
N-[5-[5-(1,3-oxazol-5-yl)thiophen-2-yl]sulfonyl-4,6-dihydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89238440
N-[5-(1,3-benzothiazol-6-ylsulfonyl)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89236770
4-[[2-(prop-2-enoylamino)-4,6-dihydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 89238027
N-[1-(1,3-benzothiazol-6-ylsulfonyl)-2,2,5,5-tetramethylpyrrolidin-3-yl]prop-2-enamide
CID 89238206
N-[5-(1,3-benzothiazol-6-ylsulfonyl)-5-azaspiro[3.5]nonan-8-yl]prop-2-enamide
CID 89239101
[5-(1,3-benzothiazol-6-ylsulfonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-[(5-methyl-1,2-oxazol-3-yl)methylamino]methanol
CID 146530078
(3S,4S)-1-(1,3-benzothiazol-6-ylsulfonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122103834
5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(2-fluorophenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 146530108
5-(1,3-benzothiazol-6-ylsulfonyl)-N-[(4-methoxyphenyl)methyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxamide
CID 146529997

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide?
The IUPAC name of N-[5-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide (CID 89238441) is N-[5-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(o1)CN(S(=O)(=O)c1ccc3ncsc3c1)C2.
What is the InChIKey of N-[5-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide?
The InChIKey is LCFABQHBFBSIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S2/c1-2-15(20)18-16-5-10-7-19(8-13(10)23-16)25(21,22)11-3-4-12-14(6-11)24-9-17-12/h2-6,9H,1,7-8H2,(H,18,20).
What are the key properties of N-[5-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide?
N-[5-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide has a molecular weight of 375.43 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-6-ylsulfonyl)-4,6-dihydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide is sourced from PubChem (CID 89238441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).