4-methyl-2-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid

C11H12N4O3S2 — CID 63629709

IUPAC4-methyl-2-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)NCc2nccs2)sc1C(=O)O
InChIInChI=1S/C11H12N4O3S2/c1-6-9(10(16)17)20-8(15-6)5-14-11(18)13-4-7-12-2-3-19-7/h2-3H,4-5H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyDCMNEOIDPMMKPO-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.61
Rot. Bonds5

About 4-methyl-2-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 63629709) has the molecular formula C11H12N4O3S2 and a molecular weight of 312.38 g/mol. Its IUPAC name is 4-methyl-2-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID63629709
Molecular FormulaC11H12N4O3S2
Molecular Weight312.38 g/mol
Exact Mass312.04
IUPAC Name4-methyl-2-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)NCc2nccs2)sc1C(=O)O
InChIInChI=1S/C11H12N4O3S2/c1-6-9(10(16)17)20-8(15-6)5-14-11(18)13-4-7-12-2-3-19-7/h2-3H,4-5H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyDCMNEOIDPMMKPO-UHFFFAOYSA-N
XLogP1.61
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(ethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628145
2-[(dimethylaminocarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 83019638
2-[(2-ethoxyethylcarbamoylamino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628503
2-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63628853
4-methyl-2-[[(3-methylthiophene-2-carbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63628129
4-methyl-2-[(1,3,4-thiadiazol-2-ylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid
CID 63628668
1-methyl-3-(1,3-thiazol-2-ylmethyl)urea
CID 23548411
2-[[(4-bromophenyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629193
4-methyl-2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid
CID 63630189
2-[[(2-ethoxy-2-methylpropyl)carbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 114943629
2-[[(3-hydroxypyridine-2-carbonyl)amino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63629822
4-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid
CID 106402786

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid (CID 63629709) is 4-methyl-2-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)NCc2nccs2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is DCMNEOIDPMMKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S2/c1-6-9(10(16)17)20-8(15-6)5-14-11(18)13-4-7-12-2-3-19-7/h2-3H,4-5H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 4-methyl-2-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 312.38 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1,3-thiazol-2-ylmethylcarbamoylamino)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 63629709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).