3-(difluoromethyl)-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid

C17H16F2N2O3S — CID 66697595

IUPAC3-(difluoromethyl)-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid
SMILESCc1csc(C2CCCN2C(=O)c2cc(C(=O)O)cc(C(F)F)c2)n1
InChIInChI=1S/C17H16F2N2O3S/c1-9-8-25-15(20-9)13-3-2-4-21(13)16(22)11-5-10(14(18)19)6-12(7-11)17(23)24/h5-8,13-14H,2-4H2,1H3,(H,23,24)
InChIKeyMTMQWSXDLWBAQH-UHFFFAOYSA-N
MW366.39 g/mol
LogP4.06
Rot. Bonds4

About 3-(difluoromethyl)-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid

3-(difluoromethyl)-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid (PubChem CID 66697595) has the molecular formula C17H16F2N2O3S and a molecular weight of 366.39 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-(difluoromethyl)-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid
PubChem CID66697595
Molecular FormulaC17H16F2N2O3S
Molecular Weight366.39 g/mol
Exact Mass366.08
IUPAC Name3-(difluoromethyl)-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid
SMILESCc1csc(C2CCCN2C(=O)c2cc(C(=O)O)cc(C(F)F)c2)n1
InChIInChI=1S/C17H16F2N2O3S/c1-9-8-25-15(20-9)13-3-2-4-21(13)16(22)11-5-10(14(18)19)6-12(7-11)17(23)24/h5-8,13-14H,2-4H2,1H3,(H,23,24)
InChIKeyMTMQWSXDLWBAQH-UHFFFAOYSA-N
XLogP4.06
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid?
The IUPAC name of 3-(difluoromethyl)-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid (CID 66697595) is 3-(difluoromethyl)-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-(difluoromethyl)-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid?
The canonical SMILES for 3-(difluoromethyl)-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid is Cc1csc(C2CCCN2C(=O)c2cc(C(=O)O)cc(C(F)F)c2)n1.
What is the InChIKey of 3-(difluoromethyl)-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid?
The InChIKey is MTMQWSXDLWBAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O3S/c1-9-8-25-15(20-9)13-3-2-4-21(13)16(22)11-5-10(14(18)19)6-12(7-11)17(23)24/h5-8,13-14H,2-4H2,1H3,(H,23,24).
What are the key properties of 3-(difluoromethyl)-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid?
3-(difluoromethyl)-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid has a molecular weight of 366.39 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid is sourced from PubChem (CID 66697595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).