N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide

C23H24N4O4S2 — CID 4167927

IUPACN-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C23H24N4O4S2/c1-3-12-27-20-11-8-18(24-16(2)28)15-21(20)32-23(27)25-22(29)17-6-9-19(10-7-17)33(30,31)26-13-4-5-14-26/h3,6-11,15H,1,4-5,12-14H2,2H3,(H,24,28)/b25-23-
InChIKeyFHRLGMULKUYJSK-BZZOAKBMSA-N
MW484.60 g/mol
LogP3.37
Rot. Bonds6

About N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide

N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 4167927) has the molecular formula C23H24N4O4S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID4167927
Molecular FormulaC23H24N4O4S2
Molecular Weight484.60 g/mol
Exact Mass484.12
IUPAC NameN-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C23H24N4O4S2/c1-3-12-27-20-11-8-18(24-16(2)28)15-21(20)32-23(27)25-22(29)17-6-9-19(10-7-17)33(30,31)26-13-4-5-14-26/h3,6-11,15H,1,4-5,12-14H2,2H3,(H,24,28)/b25-23-
InChIKeyFHRLGMULKUYJSK-BZZOAKBMSA-N
XLogP3.37
TPSA100.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 4167927) is N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is FHRLGMULKUYJSK-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H24N4O4S2/c1-3-12-27-20-11-8-18(24-16(2)28)15-21(20)32-23(27)25-22(29)17-6-9-19(10-7-17)33(30,31)26-13-4-5-14-26/h3,6-11,15H,1,4-5,12-14H2,2H3,(H,24,28)/b25-23-.
What are the key properties of N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide?
N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 484.60 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetamido-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 4167927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).