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

C16H19NO3S — CID 61487704

IUPAC3,5-dimethyl-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid
SMILESCCCc1nc(COc2c(C)cc(C(=O)O)cc2C)cs1
InChIInChI=1S/C16H19NO3S/c1-4-5-14-17-13(9-21-14)8-20-15-10(2)6-12(16(18)19)7-11(15)3/h6-7,9H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyDZGLADCSCDTLGW-UHFFFAOYSA-N
MW305.40 g/mol
LogP3.99
Rot. Bonds6

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

3,5-dimethyl-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid (PubChem CID 61487704) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid
PubChem CID61487704
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name3,5-dimethyl-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid
SMILESCCCc1nc(COc2c(C)cc(C(=O)O)cc2C)cs1
InChIInChI=1S/C16H19NO3S/c1-4-5-14-17-13(9-21-14)8-20-15-10(2)6-12(16(18)19)7-11(15)3/h6-7,9H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyDZGLADCSCDTLGW-UHFFFAOYSA-N
XLogP3.99
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3,5-dimethylbenzoic acid
CID 61484277
3,5-difluoro-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid
CID 79880833
2-methyl-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid
CID 107671236
3-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-4-methylbenzoic acid
CID 60722313
3,5-dibromo-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzaldehyde
CID 107738309
2-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid
CID 43310246
4-[(4-bromothiophen-2-yl)methoxy]-3,5-dimethylbenzoic acid
CID 63530518
3-chloro-5-methoxy-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzaldehyde
CID 61487588
[3-bromo-5-methoxy-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]phenyl]methanol
CID 61487504
1-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3,5-dimethylphenyl]propan-2-amine
CID 61484586
4-[(4-fluorophenoxy)methyl]-2-propyl-1,3-thiazole
CID 60773447
4-[(4-bromophenoxy)methyl]-2-propyl-1,3-thiazole
CID 60773438

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid?
The IUPAC name of 3,5-dimethyl-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid (CID 61487704) is 3,5-dimethyl-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid.
What is the SMILES notation for 3,5-dimethyl-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid?
The canonical SMILES for 3,5-dimethyl-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid is CCCc1nc(COc2c(C)cc(C(=O)O)cc2C)cs1.
What is the InChIKey of 3,5-dimethyl-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid?
The InChIKey is DZGLADCSCDTLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-4-5-14-17-13(9-21-14)8-20-15-10(2)6-12(16(18)19)7-11(15)3/h6-7,9H,4-5,8H2,1-3H3,(H,18,19).
What are the key properties of 3,5-dimethyl-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid?
3,5-dimethyl-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid has a molecular weight of 305.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(2-propyl-1,3-thiazol-4-yl)methoxy]benzoic acid is sourced from PubChem (CID 61487704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).