4-methyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid

C13H13N3O3S — CID 63825750

IUPAC4-methyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)NCc1cscn1
InChIInChI=1S/C13H13N3O3S/c1-8-2-3-9(12(17)18)4-11(8)16-13(19)14-5-10-6-20-7-15-10/h2-4,6-7H,5H2,1H3,(H,17,18)(H2,14,16,19)
InChIKeyMYKMOEDHWWKESL-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.47
Rot. Bonds4

About 4-methyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid

4-methyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid (PubChem CID 63825750) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 4-methyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid
PubChem CID63825750
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name4-methyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC(=O)NCc1cscn1
InChIInChI=1S/C13H13N3O3S/c1-8-2-3-9(12(17)18)4-11(8)16-13(19)14-5-10-6-20-7-15-10/h2-4,6-7H,5H2,1H3,(H,17,18)(H2,14,16,19)
InChIKeyMYKMOEDHWWKESL-UHFFFAOYSA-N
XLogP2.47
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid
CID 63825574
2-[2-(1,3-thiazol-4-ylmethylcarbamoylamino)phenyl]acetic acid
CID 63825227
4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402704
3-(furan-2-ylmethylcarbamoylamino)-4-methylbenzoic acid
CID 61189153
4-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
CID 62118709
4-methyl-3-(2-methylprop-2-enylcarbamoylamino)benzoic acid
CID 114618004
5-(1,3-thiazol-4-ylmethylcarbamoylamino)pyridine-3-carboxylic acid
CID 63824516
2-[[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114325328
3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid
CID 61198572
N-[4-methyl-3-(1,3-thiazol-4-ylmethylamino)phenyl]acetamide
CID 61171799
1-methyl-3-(1,3-thiazol-4-ylmethyl)urea
CID 23548401
3-(2-methoxypropylcarbamoylamino)-4-methylbenzoic acid
CID 102699684

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 4-methyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid (CID 63825750) is 4-methyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-methyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-methyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid is Cc1ccc(C(=O)O)cc1NC(=O)NCc1cscn1.
What is the InChIKey of 4-methyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is MYKMOEDHWWKESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-8-2-3-9(12(17)18)4-11(8)16-13(19)14-5-10-6-20-7-15-10/h2-4,6-7H,5H2,1H3,(H,17,18)(H2,14,16,19).
What are the key properties of 4-methyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid?
4-methyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 291.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 63825750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).