trans-(1S,2S)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

C14H18N2O3S — CID 124610049

IUPACtrans-(1S,2S)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1C(=O)NCCc1nc2c(s1)CCCC2
InChIInChI=1S/C14H18N2O3S/c17-13(8-7-9(8)14(18)19)15-6-5-12-16-10-3-1-2-4-11(10)20-12/h8-9H,1-7H2,(H,15,17)(H,18,19)/t8-,9-/m0/s1
InChIKeyNIDLKGDNIZEAKL-IUCAKERBSA-N
MW294.38 g/mol
LogP1.40
Rot. Bonds5

About trans-(1S,2S)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 124610049) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is trans-(1S,2S)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID124610049
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Nametrans-(1S,2S)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H]1C(=O)NCCc1nc2c(s1)CCCC2
InChIInChI=1S/C14H18N2O3S/c17-13(8-7-9(8)14(18)19)15-6-5-12-16-10-3-1-2-4-11(10)20-12/h8-9H,1-7H2,(H,15,17)(H,18,19)/t8-,9-/m0/s1
InChIKeyNIDLKGDNIZEAKL-IUCAKERBSA-N
XLogP1.40
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1R,2R)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124610050
cis-(1R,3S)-3-amino-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]cyclopentane-1-carboxamide
CID 133118561
2-chloro-N-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethyl]acetamide
CID 146103293
9-amino-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120988447
cis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 94226301
N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]piperidine-2-carboxamide
CID 110462344
trans-(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]cyclopropane-1-carboxamide
CID 97211675
N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;hydrochloride
CID 154910811
(3R)-1-ethyl-5-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]pyrrolidine-3-carboxamide
CID 95309842
(4R)-2-oxo-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]-1-oxaspiro[4.5]decane-4-carboxamide
CID 125445382
2-[(4R)-2,5-dioxoimidazolidin-4-yl]-N-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]acetamide
CID 99930061
ethyl N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]carbamate
CID 110460548

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 124610049) is trans-(1S,2S)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@@H]1C(=O)NCCc1nc2c(s1)CCCC2.
What is the InChIKey of trans-(1S,2S)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is NIDLKGDNIZEAKL-IUCAKERBSA-N. The full InChI is InChI=1S/C14H18N2O3S/c17-13(8-7-9(8)14(18)19)15-6-5-12-16-10-3-1-2-4-11(10)20-12/h8-9H,1-7H2,(H,15,17)(H,18,19)/t8-,9-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 294.38 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124610049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).