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

C18H16N2O4S — CID 2931739

IUPAC3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1sc(NC(=O)C2C3C=CC(O3)C2C(=O)O)nc1-c1ccccc1
InChIInChI=1S/C18H16N2O4S/c1-9-15(10-5-3-2-4-6-10)19-18(25-9)20-16(21)13-11-7-8-12(24-11)14(13)17(22)23/h2-8,11-14H,1H3,(H,22,23)(H,19,20,21)
InChIKeyCDQHBOGABLAQTQ-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.71
Rot. Bonds4

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

3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2931739) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is 3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2931739
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1sc(NC(=O)C2C3C=CC(O3)C2C(=O)O)nc1-c1ccccc1
InChIInChI=1S/C18H16N2O4S/c1-9-15(10-5-3-2-4-6-10)19-18(25-9)20-16(21)13-11-7-8-12(24-11)14(13)17(22)23/h2-8,11-14H,1H3,(H,22,23)(H,19,20,21)
InChIKeyCDQHBOGABLAQTQ-UHFFFAOYSA-N
XLogP2.71
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,3S,4R)-3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7406029
(1R,2R,3R,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100703796
trans-(1S,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 753063
(1R,2R,3R,4S)-3-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 1269264
(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
methyl N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamate
CID 1220478
N,N'-bis(5-methyl-4-phenyl-1,3-thiazol-2-yl)butanediamide
CID 3493678
cis-(1R,2S)-2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 6937188
(1R,2S,3R,4S)-3-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51417002
(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
2-amino-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)propanamide
CID 74077409
2-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethoxy]acetic acid
CID 17373740

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2931739) is 3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1sc(NC(=O)C2C3C=CC(O3)C2C(=O)O)nc1-c1ccccc1.
What is the InChIKey of 3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is CDQHBOGABLAQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-9-15(10-5-3-2-4-6-10)19-18(25-9)20-16(21)13-11-7-8-12(24-11)14(13)17(22)23/h2-8,11-14H,1H3,(H,22,23)(H,19,20,21).
What are the key properties of 3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 356.40 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2931739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).