2-[2-[(2R)-2-[(3,4-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C17H17Cl2N3O3S2 — CID 67413199

IUPAC2-[2-[(2R)-2-[(3,4-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CC[C@@H]2CNc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H17Cl2N3O3S2/c18-12-3-1-10(7-13(12)19)20-8-11-2-4-15(23)22(11)5-6-26-17-21-14(9-27-17)16(24)25/h1,3,7,9,11,20H,2,4-6,8H2,(H,24,25)/t11-/m1/s1
InChIKeyRLGCFZRLOSBEFW-LLVKDONJSA-N
MW446.38 g/mol
LogP4.34
Rot. Bonds8

About 2-[2-[(2R)-2-[(3,4-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(2R)-2-[(3,4-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67413199) has the molecular formula C17H17Cl2N3O3S2 and a molecular weight of 446.38 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[(3,4-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[(3,4-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67413199
Molecular FormulaC17H17Cl2N3O3S2
Molecular Weight446.38 g/mol
Exact Mass445.01
IUPAC Name2-[2-[(2R)-2-[(3,4-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CC[C@@H]2CNc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C17H17Cl2N3O3S2/c18-12-3-1-10(7-13(12)19)20-8-11-2-4-15(23)22(11)5-6-26-17-21-14(9-27-17)16(24)25/h1,3,7,9,11,20H,2,4-6,8H2,(H,24,25)/t11-/m1/s1
InChIKeyRLGCFZRLOSBEFW-LLVKDONJSA-N
XLogP4.34
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[(3,4-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[(3,4-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67413199) is 2-[2-[(2R)-2-[(3,4-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[(3,4-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[(3,4-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2CNc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 2-[2-[(2R)-2-[(3,4-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RLGCFZRLOSBEFW-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17Cl2N3O3S2/c18-12-3-1-10(7-13(12)19)20-8-11-2-4-15(23)22(11)5-6-26-17-21-14(9-27-17)16(24)25/h1,3,7,9,11,20H,2,4-6,8H2,(H,24,25)/t11-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-[(3,4-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[(3,4-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 446.38 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[(3,4-dichloroanilino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67413199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).