1-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid

C16H15N3O5S — CID 84550167

IUPAC1-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1csc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H15N3O5S/c20-14(19-5-1-2-11(19)15(21)22)10-7-25-16(18-10)17-9-3-4-12-13(6-9)24-8-23-12/h3-4,6-7,11H,1-2,5,8H2,(H,17,18)(H,21,22)
InChIKeyMRYZVDCLTLLYHO-UHFFFAOYSA-N
MW361.38 g/mol
LogP2.30
Rot. Bonds4

About 1-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid

1-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 84550167) has the molecular formula C16H15N3O5S and a molecular weight of 361.38 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID84550167
Molecular FormulaC16H15N3O5S
Molecular Weight361.38 g/mol
Exact Mass361.07
IUPAC Name1-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1csc(Nc2ccc3c(c2)OCO3)n1
InChIInChI=1S/C16H15N3O5S/c20-14(19-5-1-2-11(19)15(21)22)10-7-25-16(18-10)17-9-3-4-12-13(6-9)24-8-23-12/h3-4,6-7,11H,1-2,5,8H2,(H,17,18)(H,21,22)
InChIKeyMRYZVDCLTLLYHO-UHFFFAOYSA-N
XLogP2.30
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(4-fluoroanilino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 42795710
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 71818281
(2S)-1-(2-acetamido-1,3-thiazole-4-carbonyl)piperidine-2-carboxylic acid
CID 66264126
1-[2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 82033333
2-[[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 84555022
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(2-methylbenzimidazol-1-yl)methanone
CID 84555028
(2S)-1-(2-amino-1,3-thiazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 62787051
1-[2-(3-phenylpropanoylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 84556029
(2R)-1-[2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 119371873
1-[2-[(2-methoxyacetyl)amino]-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 82033329
4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]morpholine-3-carboxylic acid
CID 119216582
1-[2-(3,4-dichloroanilino)-1,3-thiazole-4-carbonyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 90488367

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid (CID 84550167) is 1-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)c1csc(Nc2ccc3c(c2)OCO3)n1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MRYZVDCLTLLYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5S/c20-14(19-5-1-2-11(19)15(21)22)10-7-25-16(18-10)17-9-3-4-12-13(6-9)24-8-23-12/h3-4,6-7,11H,1-2,5,8H2,(H,17,18)(H,21,22).
What are the key properties of 1-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid?
1-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 361.38 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 84550167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).