7-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione

C21H19N5O3S — CID 55582095

IUPAC7-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2ccc(C(=O)N3CCCC3c3nc4ccccc4s3)nc2n(C)c1=O
InChIInChI=1S/C21H19N5O3S/c1-24-17-12(19(27)25(2)21(24)29)9-10-14(22-17)20(28)26-11-5-7-15(26)18-23-13-6-3-4-8-16(13)30-18/h3-4,6,8-10,15H,5,7,11H2,1-2H3
InChIKeyCEACPSAMPAGTOH-UHFFFAOYSA-N
MW421.48 g/mol
LogP2.22
Rot. Bonds2

About 7-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione

7-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 55582095) has the molecular formula C21H19N5O3S and a molecular weight of 421.48 g/mol. Its IUPAC name is 7-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID55582095
Molecular FormulaC21H19N5O3S
Molecular Weight421.48 g/mol
Exact Mass421.12
IUPAC Name7-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2ccc(C(=O)N3CCCC3c3nc4ccccc4s3)nc2n(C)c1=O
InChIInChI=1S/C21H19N5O3S/c1-24-17-12(19(27)25(2)21(24)29)9-10-14(22-17)20(28)26-11-5-7-15(26)18-23-13-6-3-4-8-16(13)30-18/h3-4,6,8-10,15H,5,7,11H2,1-2H3
InChIKeyCEACPSAMPAGTOH-UHFFFAOYSA-N
XLogP2.22
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 31920191
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methanone
CID 97132942
6-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 38607968
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
7-[(2S)-2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 39680391
5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 94329999
5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 124701827
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-methylquinolin-2-one
CID 55759750
5-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 102556002

Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 7-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione (CID 55582095) is 7-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione is Cn1c(=O)c2ccc(C(=O)N3CCCC3c3nc4ccccc4s3)nc2n(C)c1=O.
What is the InChIKey of 7-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is CEACPSAMPAGTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S/c1-24-17-12(19(27)25(2)21(24)29)9-10-14(22-17)20(28)26-11-5-7-15(26)18-23-13-6-3-4-8-16(13)30-18/h3-4,6,8-10,15H,5,7,11H2,1-2H3.
What are the key properties of 7-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione?
7-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 421.48 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 55582095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).