3-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C14H16N2O6S — CID 4674627

IUPAC3-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)c1sc(NC(=O)C2C3CCC(O3)C2C(=O)O)nc1C
InChIInChI=1S/C14H16N2O6S/c1-5-10(13(20)21-2)23-14(15-5)16-11(17)8-6-3-4-7(22-6)9(8)12(18)19/h6-9H,3-4H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyXBBHGEXXTLHTJJ-UHFFFAOYSA-N
MW340.36 g/mol
LogP1.05
Rot. Bonds4

About 3-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

3-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 4674627) has the molecular formula C14H16N2O6S and a molecular weight of 340.36 g/mol. Its IUPAC name is 3-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID4674627
Molecular FormulaC14H16N2O6S
Molecular Weight340.36 g/mol
Exact Mass340.07
IUPAC Name3-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)c1sc(NC(=O)C2C3CCC(O3)C2C(=O)O)nc1C
InChIInChI=1S/C14H16N2O6S/c1-5-10(13(20)21-2)23-14(15-5)16-11(17)8-6-3-4-7(22-6)9(8)12(18)19/h6-9H,3-4H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyXBBHGEXXTLHTJJ-UHFFFAOYSA-N
XLogP1.05
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,2R,3R,4R)-3-[(6-methoxy-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100700024
6-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17376307
(1S,2R,3R,4S)-3-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98211371
(1S,2R,3R,4S)-3-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98370273
(1R,2R,3S,4S)-3-[[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27519790
3-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2930822
(1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124724510
(1S,2R,3R,4S)-3-[(3-methoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98118219
(1R,2R,3R,4R)-3-[[5-methyl-4-(4-propylphenyl)-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100690098
(1R,2S,3S,4R)-3-[[5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124718516
methyl 2-(acetylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 17100024
methyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 55523071

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 4674627) is 3-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)c1sc(NC(=O)C2C3CCC(O3)C2C(=O)O)nc1C.
What is the InChIKey of 3-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is XBBHGEXXTLHTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6S/c1-5-10(13(20)21-2)23-14(15-5)16-11(17)8-6-3-4-7(22-6)9(8)12(18)19/h6-9H,3-4H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 3-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
3-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 340.36 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 4674627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).