3-[2-(4-iodo-2-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid

C14H15IN2O2S — CID 82162042

IUPAC3-[2-(4-iodo-2-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1cc(I)ccc1Nc1nc(C)c(CCC(=O)O)s1
InChIInChI=1S/C14H15IN2O2S/c1-8-7-10(15)3-4-11(8)17-14-16-9(2)12(20-14)5-6-13(18)19/h3-4,7H,5-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyIKTGCVFYMRTIIP-UHFFFAOYSA-N
MW402.26 g/mol
LogP4.13
Rot. Bonds5

About 3-[2-(4-iodo-2-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid

3-[2-(4-iodo-2-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid (PubChem CID 82162042) has the molecular formula C14H15IN2O2S and a molecular weight of 402.26 g/mol. Its IUPAC name is 3-[2-(4-iodo-2-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-iodo-2-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
PubChem CID82162042
Molecular FormulaC14H15IN2O2S
Molecular Weight402.26 g/mol
Exact Mass401.99
IUPAC Name3-[2-(4-iodo-2-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
SMILESCc1cc(I)ccc1Nc1nc(C)c(CCC(=O)O)s1
InChIInChI=1S/C14H15IN2O2S/c1-8-7-10(15)3-4-11(8)17-14-16-9(2)12(20-14)5-6-13(18)19/h3-4,7H,5-6H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyIKTGCVFYMRTIIP-UHFFFAOYSA-N
XLogP4.13
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.26
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[4-methyl-2-(2-methylanilino)-1,3-thiazol-5-yl]propanoic acid
CID 82162004
3-[4-methyl-2-(2,3,4-trifluoroanilino)-1,3-thiazol-5-yl]propanoic acid
CID 94777043
3-[2-(3,4-dimethylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82161963
3-[2-(2-chloroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82161959
2-[2-(4-hydroxy-2-methylanilino)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82065111
3-[2-(3-chloro-4-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 94777032
3-[2-(3-acetylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82162009
3-[4-methyl-2-(3-nitroanilino)-1,3-thiazol-5-yl]propanoic acid
CID 94777040
3-(2-benzamido-4-methyl-1,3-thiazol-5-yl)propanoic acid
CID 82058794
3-[4-methyl-2-(4-pyrrolidin-1-ylanilino)-1,3-thiazol-5-yl]propanoic acid
CID 82162027
3-[2-(4-chloro-3-nitroanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid
CID 82162000
2-[2-(2,4-difluoroanilino)-4-methyl-1,3-thiazol-5-yl]acetic acid
CID 82065143

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-iodo-2-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(4-iodo-2-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid (CID 82162042) is 3-[2-(4-iodo-2-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-iodo-2-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-iodo-2-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid is Cc1cc(I)ccc1Nc1nc(C)c(CCC(=O)O)s1.
What is the InChIKey of 3-[2-(4-iodo-2-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is IKTGCVFYMRTIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN2O2S/c1-8-7-10(15)3-4-11(8)17-14-16-9(2)12(20-14)5-6-13(18)19/h3-4,7H,5-6H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-(4-iodo-2-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid?
3-[2-(4-iodo-2-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 402.26 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-iodo-2-methylanilino)-4-methyl-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 82162042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).