1,3-dichloropropan-2-yl (1R,2S,3S,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C19H18Cl2N2O3S — CID 98368936

IUPAC1,3-dichloropropan-2-yl (1R,2S,3S,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Nc1nc2ccccc2s1)[C@@H]1[C@@H](C(=O)OC(CCl)CCl)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C19H18Cl2N2O3S/c20-8-12(9-21)26-18(25)16-11-6-5-10(7-11)15(16)17(24)23-19-22-13-3-1-2-4-14(13)27-19/h1-6,10-12,15-16H,7-9H2,(H,22,23,24)/t10-,11-,15-,16-/m0/s1
InChIKeyAEOWODMAAPJXJN-GREKMHCPSA-N
MW425.34 g/mol
LogP4.06
Rot. Bonds6

About 1,3-dichloropropan-2-yl (1R,2S,3S,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

1,3-dichloropropan-2-yl (1R,2S,3S,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 98368936) has the molecular formula C19H18Cl2N2O3S and a molecular weight of 425.34 g/mol. Its IUPAC name is 1,3-dichloropropan-2-yl (1R,2S,3S,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name1,3-dichloropropan-2-yl (1R,2S,3S,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID98368936
Molecular FormulaC19H18Cl2N2O3S
Molecular Weight425.34 g/mol
Exact Mass424.04
IUPAC Name1,3-dichloropropan-2-yl (1R,2S,3S,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(Nc1nc2ccccc2s1)[C@@H]1[C@@H](C(=O)OC(CCl)CCl)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C19H18Cl2N2O3S/c20-8-12(9-21)26-18(25)16-11-6-5-10(7-11)15(16)17(24)23-19-22-13-3-1-2-4-14(13)27-19/h1-6,10-12,15-16H,7-9H2,(H,22,23,24)/t10-,11-,15-,16-/m0/s1
InChIKeyAEOWODMAAPJXJN-GREKMHCPSA-N
XLogP4.06
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11900348
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
(1R,2R,3S,4R)-3-[(5-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124857506
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18556457
(1S,2R,3S,4S)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98563078
N-(1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 835551
(1R,2R,3S,4S)-3-[(6-bromo-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7121410
3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3240408
(2S,3R)-3-[[6-(4-chlorophenyl)-1,3-benzothiazol-2-yl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 168973747
(1R,2S,3R,4R)-3-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98221571
(1R,2R,3R,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100703796

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloropropan-2-yl (1R,2S,3S,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 1,3-dichloropropan-2-yl (1R,2S,3S,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 98368936) is 1,3-dichloropropan-2-yl (1R,2S,3S,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 1,3-dichloropropan-2-yl (1R,2S,3S,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 1,3-dichloropropan-2-yl (1R,2S,3S,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(Nc1nc2ccccc2s1)[C@@H]1[C@@H](C(=O)OC(CCl)CCl)[C@H]2C=C[C@H]1C2.
What is the InChIKey of 1,3-dichloropropan-2-yl (1R,2S,3S,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is AEOWODMAAPJXJN-GREKMHCPSA-N. The full InChI is InChI=1S/C19H18Cl2N2O3S/c20-8-12(9-21)26-18(25)16-11-6-5-10(7-11)15(16)17(24)23-19-22-13-3-1-2-4-14(13)27-19/h1-6,10-12,15-16H,7-9H2,(H,22,23,24)/t10-,11-,15-,16-/m0/s1.
What are the key properties of 1,3-dichloropropan-2-yl (1R,2S,3S,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
1,3-dichloropropan-2-yl (1R,2S,3S,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 425.34 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloropropan-2-yl (1R,2S,3S,4R)-3-(1,3-benzothiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 98368936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).