2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-6-methylbenzoic acid

C14H15N3O3S — CID 66388794

IUPAC2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-6-methylbenzoic acid
SMILESCc1cccc(NC(=O)c2csc(C(C)N)n2)c1C(=O)O
InChIInChI=1S/C14H15N3O3S/c1-7-4-3-5-9(11(7)14(19)20)16-12(18)10-6-21-13(17-10)8(2)15/h3-6,8H,15H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyLGVYSPDITQWCBD-UHFFFAOYSA-N
MW305.36 g/mol
LogP2.42
Rot. Bonds4

About 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-6-methylbenzoic acid

2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-6-methylbenzoic acid (PubChem CID 66388794) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-6-methylbenzoic acid
PubChem CID66388794
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-6-methylbenzoic acid
SMILESCc1cccc(NC(=O)c2csc(C(C)N)n2)c1C(=O)O
InChIInChI=1S/C14H15N3O3S/c1-7-4-3-5-9(11(7)14(19)20)16-12(18)10-6-21-13(17-10)8(2)15/h3-6,8H,15H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyLGVYSPDITQWCBD-UHFFFAOYSA-N
XLogP2.42
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]benzoic acid
CID 66389507
2-(1-aminoethyl)-N-[2-(1-hydroxyethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 66388563
2-(1-aminoethyl)-N-(2-methyl-3-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 66390801
2-(1-aminoethyl)-N-(5-chloro-2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 66373820
2-(1-aminoethyl)-N-(2-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 66390995
2-(1-aminoethyl)-N-(3-bromo-4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 66388011
2-(1-aminoethyl)-N-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 66372661
2-(1-aminoethyl)-N-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 66390934
2-(1-aminoethyl)-N-hydroxy-1,3-thiazole-4-carboxamide
CID 66389377
2-(1-aminoethyl)-N-(4-bromophenyl)-1,3-thiazole-4-carboxamide
CID 66374568
2-(1-aminoethyl)-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 66388213
2-(1-aminoethyl)-N-(5-methyl-2-pyridinyl)-1,3-thiazole-4-carboxamide
CID 66374004

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-6-methylbenzoic acid?
The IUPAC name of 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-6-methylbenzoic acid (CID 66388794) is 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-6-methylbenzoic acid.
What is the SMILES notation for 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-6-methylbenzoic acid?
The canonical SMILES for 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-6-methylbenzoic acid is Cc1cccc(NC(=O)c2csc(C(C)N)n2)c1C(=O)O.
What is the InChIKey of 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-6-methylbenzoic acid?
The InChIKey is LGVYSPDITQWCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-7-4-3-5-9(11(7)14(19)20)16-12(18)10-6-21-13(17-10)8(2)15/h3-6,8H,15H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-6-methylbenzoic acid?
2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-6-methylbenzoic acid has a molecular weight of 305.36 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-6-methylbenzoic acid is sourced from PubChem (CID 66388794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).