3-(1,3-benzothiazol-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide

C20H19N3O3S2 — CID 4805924

IUPAC3-(1,3-benzothiazol-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(C=Cc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H19N3O3S2/c24-19(10-11-20-22-17-8-1-2-9-18(17)27-20)21-15-6-5-7-16(14-15)28(25,26)23-12-3-4-13-23/h1-2,5-11,14H,3-4,12-13H2,(H,21,24)
InChIKeyHSSOXAVLIHLLRM-UHFFFAOYSA-N
MW413.52 g/mol
LogP3.73
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide

3-(1,3-benzothiazol-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 4805924) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
PubChem CID4805924
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(C=Cc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H19N3O3S2/c24-19(10-11-20-22-17-8-1-2-9-18(17)27-20)21-15-6-5-7-16(14-15)28(25,26)23-12-3-4-13-23/h1-2,5-11,14H,3-4,12-13H2,(H,21,24)
InChIKeyHSSOXAVLIHLLRM-UHFFFAOYSA-N
XLogP3.73
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 16552167
(E)-3-phenyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 7926310
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 4809634
3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 71904110
(2E,4E)-N-(3-pyrrolidin-1-ylsulfonylphenyl)hexa-2,4-dienamide
CID 9415021
(E)-3-(1,3-benzothiazol-2-yl)-N-[3-(1,2,4-triazol-4-ylmethyl)phenyl]prop-2-enamide
CID 75375301
4-[(E)-3-[3-(azepan-1-ylsulfonyl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 55558580
(E)-3-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7732271
(E)-3-(5-methylfuran-2-yl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 26592569
(E)-3-(2,3-dimethoxyphenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
CID 8001993
(E)-3-(3-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 7926226
(E)-N-(3-morpholin-4-ylsulfonylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 17371690

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide (CID 4805924) is 3-(1,3-benzothiazol-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide is O=C(C=Cc1nc2ccccc2s1)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is HSSOXAVLIHLLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c24-19(10-11-20-22-17-8-1-2-9-18(17)27-20)21-15-6-5-7-16(14-15)28(25,26)23-12-3-4-13-23/h1-2,5-11,14H,3-4,12-13H2,(H,21,24).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?
3-(1,3-benzothiazol-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 413.52 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 4805924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).