(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]pyrrolidine-2-carboxamide

C22H23N5O4S — CID 55935415

IUPAC(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C22H23N5O4S/c1-2-13-23-22(29)25-16-11-9-15(10-12-16)24-21(28)18-7-5-14-27(18)20-17-6-3-4-8-19(17)32(30,31)26-20/h2-4,6,8-12,18H,1,5,7,13-14H2,(H,24,28)(H2,23,25,29)/t18-/m0/s1
InChIKeyALXMDMDMPDSFLO-SFHVURJKSA-N
MW453.52 g/mol
LogP2.55
Rot. Bonds5

About (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]pyrrolidine-2-carboxamide

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]pyrrolidine-2-carboxamide (PubChem CID 55935415) has the molecular formula C22H23N5O4S and a molecular weight of 453.52 g/mol. Its IUPAC name is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]pyrrolidine-2-carboxamide
PubChem CID55935415
Molecular FormulaC22H23N5O4S
Molecular Weight453.52 g/mol
Exact Mass453.15
IUPAC Name(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]pyrrolidine-2-carboxamide
SMILESC=CCNC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C22H23N5O4S/c1-2-13-23-22(29)25-16-11-9-15(10-12-16)24-21(28)18-7-5-14-27(18)20-17-6-3-4-8-19(17)32(30,31)26-20/h2-4,6,8-12,18H,1,5,7,13-14H2,(H,24,28)(H2,23,25,29)/t18-/m0/s1
InChIKeyALXMDMDMPDSFLO-SFHVURJKSA-N
XLogP2.55
TPSA119.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 9042078
(2S)-N-(2-anilino-2-oxoethyl)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 55991363
3-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 119350913
ethyl (E)-3-[4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]phenyl]prop-2-enoate
CID 27902692
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(1,2,4-triazol-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 55938281
butyl 4-[[(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carbonyl]amino]benzoate
CID 29204382
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(6-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide
CID 9210893
(2S)-N-cyclopropyl-1-(1,1-dioxo-1,2-benzothiazol-3-yl)pyrrolidine-2-carboxamide
CID 11937744
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-piperidin-1-ylpyrrolidine-2-carboxamide
CID 11938447
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]pyrrolidine-2-carboxamide
CID 55942486
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 26459207
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyrrolidine-2-carboxamide
CID 55936724

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]pyrrolidine-2-carboxamide (CID 55935415) is (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]pyrrolidine-2-carboxamide is C=CCNC(=O)Nc1ccc(NC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is ALXMDMDMPDSFLO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N5O4S/c1-2-13-23-22(29)25-16-11-9-15(10-12-16)24-21(28)18-7-5-14-27(18)20-17-6-3-4-8-19(17)32(30,31)26-20/h2-4,6,8-12,18H,1,5,7,13-14H2,(H,24,28)(H2,23,25,29)/t18-/m0/s1.
What are the key properties of (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 453.52 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[4-(prop-2-enylcarbamoylamino)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 55935415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).