(1R,2S,3S,4R)-3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H16N2O3S2 — CID 98336494

IUPAC(1R,2S,3S,4R)-3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCSc1nc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)cc2s1
InChIInChI=1S/C17H16N2O3S2/c1-23-17-19-11-5-4-10(7-12(11)24-17)18-15(20)13-8-2-3-9(6-8)14(13)16(21)22/h2-5,7-9,13-14H,6H2,1H3,(H,18,20)(H,21,22)/t8-,9-,13-,14-/m0/s1
InChIKeyPVNVPKFOMSETPD-WBRVRECLSA-N
MW360.46 g/mol
LogP3.48
Rot. Bonds4

About (1R,2S,3S,4R)-3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3S,4R)-3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 98336494) has the molecular formula C17H16N2O3S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is (1R,2S,3S,4R)-3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3S,4R)-3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID98336494
Molecular FormulaC17H16N2O3S2
Molecular Weight360.46 g/mol
Exact Mass360.06
IUPAC Name(1R,2S,3S,4R)-3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCSc1nc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)cc2s1
InChIInChI=1S/C17H16N2O3S2/c1-23-17-19-11-5-4-10(7-12(11)24-17)18-15(20)13-8-2-3-9(6-8)14(13)16(21)22/h2-5,7-9,13-14H,6H2,1H3,(H,18,20)(H,21,22)/t8-,9-,13-,14-/m0/s1
InChIKeyPVNVPKFOMSETPD-WBRVRECLSA-N
XLogP3.48
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,4R)-3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

trans-(1R,2R)-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 94848507
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexanecarboxamide
CID 672510
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 43702575
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide
CID 55150236
N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)benzamide
CID 959118
2-amino-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)cyclohexane-1-carboxamide
CID 64822745
4-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122074036
3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3240408
3-(quinolin-6-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3173103
(1R,2R,3R,4R)-3-[(3,4-difluorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712093
(1R,2R,3R,4R)-3-[(3-fluoro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124715297
(1R,2S,3S,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98292039

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3S,4R)-3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 98336494) is (1R,2S,3S,4R)-3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3S,4R)-3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3S,4R)-3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CSc1nc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3C4)cc2s1.
What is the InChIKey of (1R,2S,3S,4R)-3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is PVNVPKFOMSETPD-WBRVRECLSA-N. The full InChI is InChI=1S/C17H16N2O3S2/c1-23-17-19-11-5-4-10(7-12(11)24-17)18-15(20)13-8-2-3-9(6-8)14(13)16(21)22/h2-5,7-9,13-14H,6H2,1H3,(H,18,20)(H,21,22)/t8-,9-,13-,14-/m0/s1.
What are the key properties of (1R,2S,3S,4R)-3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3S,4R)-3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 360.46 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-3-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 98336494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).