trans-(1S,2S)-2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclopropane-1-carboxylate

C12H8ClN2O3S- — CID 7100117

IUPACtrans-(1S,2S)-2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclopropane-1-carboxylate
SMILESO=C([O-])[C@H]1C[C@@H]1C(=O)Nc1nc2c(Cl)cccc2s1
InChIInChI=1S/C12H9ClN2O3S/c13-7-2-1-3-8-9(7)14-12(19-8)15-10(16)5-4-6(5)11(17)18/h1-3,5-6H,4H2,(H,17,18)(H,14,15,16)/p-1/t5-,6-/m0/s1
InChIKeyBBLJDYIKFJXKLK-WDSKDSINSA-M
MW295.73 g/mol
LogP1.27
Rot. Bonds3

About trans-(1S,2S)-2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclopropane-1-carboxylate

trans-(1S,2S)-2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclopropane-1-carboxylate (PubChem CID 7100117) has the molecular formula C12H8ClN2O3S- and a molecular weight of 295.73 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclopropane-1-carboxylate
PubChem CID7100117
Molecular FormulaC12H8ClN2O3S-
Molecular Weight295.73 g/mol
Exact Mass294.99
IUPAC Nametrans-(1S,2S)-2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclopropane-1-carboxylate
SMILESO=C([O-])[C@H]1C[C@@H]1C(=O)Nc1nc2c(Cl)cccc2s1
InChIInChI=1S/C12H9ClN2O3S/c13-7-2-1-3-8-9(7)14-12(19-8)15-10(16)5-4-6(5)11(17)18/h1-3,5-6H,4H2,(H,17,18)(H,14,15,16)/p-1/t5-,6-/m0/s1
InChIKeyBBLJDYIKFJXKLK-WDSKDSINSA-M
XLogP1.27
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-(1S,2S)-2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclopropane-1-carboxylate (CID 7100117) is trans-(1S,2S)-2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-(1S,2S)-2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-(1S,2S)-2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclopropane-1-carboxylate is O=C([O-])[C@H]1C[C@@H]1C(=O)Nc1nc2c(Cl)cccc2s1.
What is the InChIKey of trans-(1S,2S)-2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclopropane-1-carboxylate?
The InChIKey is BBLJDYIKFJXKLK-WDSKDSINSA-M. The full InChI is InChI=1S/C12H9ClN2O3S/c13-7-2-1-3-8-9(7)14-12(19-8)15-10(16)5-4-6(5)11(17)18/h1-3,5-6H,4H2,(H,17,18)(H,14,15,16)/p-1/t5-,6-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclopropane-1-carboxylate?
trans-(1S,2S)-2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclopropane-1-carboxylate has a molecular weight of 295.73 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 7100117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).