(2S)-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide

C22H21N3O3S — CID 45166944

IUPAC(2S)-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc2c(c(-c3nc4ccccc4s3)c1)OC(CNC(=O)[C@@H]1CCC(=O)N1)C2
InChIInChI=1S/C22H21N3O3S/c1-12-8-13-10-14(11-23-21(27)17-6-7-19(26)24-17)28-20(13)15(9-12)22-25-16-4-2-3-5-18(16)29-22/h2-5,8-9,14,17H,6-7,10-11H2,1H3,(H,23,27)(H,24,26)/t14?,17-/m0/s1
InChIKeyTYFYSHNRQQFEOQ-JRZJBTRGSA-N
MW407.50 g/mol
LogP2.97
Rot. Bonds4

About (2S)-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 45166944) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is (2S)-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID45166944
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name(2S)-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc2c(c(-c3nc4ccccc4s3)c1)OC(CNC(=O)[C@@H]1CCC(=O)N1)C2
InChIInChI=1S/C22H21N3O3S/c1-12-8-13-10-14(11-23-21(27)17-6-7-19(26)24-17)28-20(13)15(9-12)22-25-16-4-2-3-5-18(16)29-22/h2-5,8-9,14,17H,6-7,10-11H2,1H3,(H,23,27)(H,24,26)/t14?,17-/m0/s1
InChIKeyTYFYSHNRQQFEOQ-JRZJBTRGSA-N
XLogP2.97
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide (CID 45166944) is (2S)-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide is Cc1cc2c(c(-c3nc4ccccc4s3)c1)OC(CNC(=O)[C@@H]1CCC(=O)N1)C2.
What is the InChIKey of (2S)-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is TYFYSHNRQQFEOQ-JRZJBTRGSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-12-8-13-10-14(11-23-21(27)17-6-7-19(26)24-17)28-20(13)15(9-12)22-25-16-4-2-3-5-18(16)29-22/h2-5,8-9,14,17H,6-7,10-11H2,1H3,(H,23,27)(H,24,26)/t14?,17-/m0/s1.
What are the key properties of (2S)-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[7-(1,3-benzothiazol-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 45166944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).