2-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-3-oxopropyl]benzoic acid

C16H18N2O3S — CID 120550517

IUPAC2-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-3-oxopropyl]benzoic acid
SMILESCc1nc(CNC(=O)CCc2ccccc2C(=O)O)sc1C
InChIInChI=1S/C16H18N2O3S/c1-10-11(2)22-15(18-10)9-17-14(19)8-7-12-5-3-4-6-13(12)16(20)21/h3-6H,7-9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyABOXJJLHLWDQFC-UHFFFAOYSA-N
MW318.40 g/mol
LogP2.71
Rot. Bonds6

About 2-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-3-oxopropyl]benzoic acid

2-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-3-oxopropyl]benzoic acid (PubChem CID 120550517) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-3-oxopropyl]benzoic acid
PubChem CID120550517
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Name2-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-3-oxopropyl]benzoic acid
SMILESCc1nc(CNC(=O)CCc2ccccc2C(=O)O)sc1C
InChIInChI=1S/C16H18N2O3S/c1-10-11(2)22-15(18-10)9-17-14(19)8-7-12-5-3-4-6-13(12)16(20)21/h3-6H,7-9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyABOXJJLHLWDQFC-UHFFFAOYSA-N
XLogP2.71
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 2-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-3-oxopropyl]benzoic acid (CID 120550517) is 2-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 2-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 2-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-3-oxopropyl]benzoic acid is Cc1nc(CNC(=O)CCc2ccccc2C(=O)O)sc1C.
What is the InChIKey of 2-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-3-oxopropyl]benzoic acid?
The InChIKey is ABOXJJLHLWDQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-10-11(2)22-15(18-10)9-17-14(19)8-7-12-5-3-4-6-13(12)16(20)21/h3-6H,7-9H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-3-oxopropyl]benzoic acid?
2-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-3-oxopropyl]benzoic acid has a molecular weight of 318.40 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4,5-dimethyl-1,3-thiazol-2-yl)methylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 120550517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).