2-[[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C15H14N2O4S — CID 99774704

IUPAC2-[[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)[C@@H]2OCCc3ccccc32)n1
InChIInChI=1S/C15H14N2O4S/c18-14(16-7-12-17-11(8-22-12)15(19)20)13-10-4-2-1-3-9(10)5-6-21-13/h1-4,8,13H,5-7H2,(H,16,18)(H,19,20)/t13-/m1/s1
InChIKeyJVTHHQVPIZRVQJ-CYBMUJFWSA-N
MW318.35 g/mol
LogP1.77
Rot. Bonds4

About 2-[[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 99774704) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is 2-[[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID99774704
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name2-[[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CNC(=O)[C@@H]2OCCc3ccccc32)n1
InChIInChI=1S/C15H14N2O4S/c18-14(16-7-12-17-11(8-22-12)15(19)20)13-10-4-2-1-3-9(10)5-6-21-13/h1-4,8,13H,5-7H2,(H,16,18)(H,19,20)/t13-/m1/s1
InChIKeyJVTHHQVPIZRVQJ-CYBMUJFWSA-N
XLogP1.77
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

(1R)-N-benzyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 7343697
4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]benzoic acid
CID 119994931
4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid
CID 124626878
N-(furan-2-ylmethyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 2969137
2-[[[(2R)-1,4-dioxane-2-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 129372490
N-(2-amino-2-phenylethyl)-3,4-dihydro-1H-isochromene-1-carboxamide;hydrochloride
CID 119041543
2-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 126777085
2-[(cyclopent-3-ene-1-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380657
2-[2-(bicyclo[4.2.0]octa-1,3,5-triene-7-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66395318
2-[[[2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 102559952
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
2-[[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 125131729

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 99774704) is 2-[[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CNC(=O)[C@@H]2OCCc3ccccc32)n1.
What is the InChIKey of 2-[[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JVTHHQVPIZRVQJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H14N2O4S/c18-14(16-7-12-17-11(8-22-12)15(19)20)13-10-4-2-1-3-9(10)5-6-21-13/h1-4,8,13H,5-7H2,(H,16,18)(H,19,20)/t13-/m1/s1.
What are the key properties of 2-[[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 318.35 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1R)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 99774704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).