cis-(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid

C18H16N2O4S — CID 120677630

IUPACcis-(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C18H16N2O4S/c21-16(19-11-6-5-10(9-11)18(22)23)13-7-8-14(24-13)17-20-12-3-1-2-4-15(12)25-17/h1-4,7-8,10-11H,5-6,9H2,(H,19,21)(H,22,23)/t10-,11+/m1/s1
InChIKeyYWVHTZHJSLKRJE-MNOVXSKESA-N
MW356.40 g/mol
LogP3.54
Rot. Bonds4

About cis-(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120677630) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120677630
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Namecis-(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C18H16N2O4S/c21-16(19-11-6-5-10(9-11)18(22)23)13-7-8-14(24-13)17-20-12-3-1-2-4-15(12)25-17/h1-4,7-8,10-11H,5-6,9H2,(H,19,21)(H,22,23)/t10-,11+/m1/s1
InChIKeyYWVHTZHJSLKRJE-MNOVXSKESA-N
XLogP3.54
TPSA92.43 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 ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

5-(1,3-benzothiazol-2-yl)-N-cyclopropylfuran-2-carboxamide
CID 9079985
5-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]furan-2-carboxamide
CID 9084323
methyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]piperidine-1-carboxylate
CID 71886107
5-(1,3-benzothiazol-2-yl)-N-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]furan-2-carboxamide
CID 46476694
N-[2-(aminomethyl)cyclohexyl]-5-(1,3-benzothiazol-2-yl)furan-2-carboxamide
CID 119611726
5-(1,3-benzothiazol-2-yl)-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]furan-2-carboxamide
CID 56569015
5-(1,3-benzothiazol-2-yl)-N-(2,6-dimethylpiperidin-1-yl)furan-2-carboxamide
CID 4877165
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)furan-2-carboxylate
CID 7743934
5-(1,3-benzothiazol-2-yl)-N-(3-phenylpropyl)furan-2-carboxamide
CID 55329409
5-(1,3-benzothiazol-2-yl)-N',N'-dimethylfuran-2-carbohydrazide
CID 9092602
5-(1,3-benzothiazol-2-yl)-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 93255813
5-(1,3-benzothiazol-2-yl)-N-[2-[(2-hydroxybenzoyl)amino]ethyl]furan-2-carboxamide
CID 60572100

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 120677630) is cis-(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid is O=C(N[C@H]1CC[C@@H](C(=O)O)C1)c1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of cis-(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is YWVHTZHJSLKRJE-MNOVXSKESA-N. The full InChI is InChI=1S/C18H16N2O4S/c21-16(19-11-6-5-10(9-11)18(22)23)13-7-8-14(24-13)17-20-12-3-1-2-4-15(12)25-17/h1-4,7-8,10-11H,5-6,9H2,(H,19,21)(H,22,23)/t10-,11+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 356.40 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120677630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).