cis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid

C12H14N2O3S — CID 94226301

IUPACcis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C12H14N2O3S/c15-10(6-5-7(6)11(16)17)14-12-13-8-3-1-2-4-9(8)18-12/h6-7H,1-5H2,(H,16,17)(H,13,14,15)/t6-,7+/m1/s1
InChIKeyKPSDNVXWVHXAPZ-RQJHMYQMSA-N
MW266.32 g/mol
LogP1.68
Rot. Bonds3

About cis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid (PubChem CID 94226301) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is cis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
PubChem CID94226301
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Namecis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1C(=O)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C12H14N2O3S/c15-10(6-5-7(6)11(16)17)14-12-13-8-3-1-2-4-9(8)18-12/h6-7H,1-5H2,(H,16,17)(H,13,14,15)/t6-,7+/m1/s1
InChIKeyKPSDNVXWVHXAPZ-RQJHMYQMSA-N
XLogP1.68
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2-amino-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 114996558
(2R,5S)-5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102945089
cis-(1R,3S)-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106319491
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclohexanecarboxamide
CID 847062
trans-(1R,2R)-2-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)cyclopropane-1-carboxamide
CID 94137832
2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 64817511
2-(4-chlorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 139582810
(1R,2R,4R)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 46972913
1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62095264
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)acetamide
CID 930096
(3S,4S)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-4-methylpyrrolidine-3-carboxamide
CID 98540107
3-amino-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)cyclopentane-1-carboxamide
CID 119743805

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid (CID 94226301) is cis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@H]1C(=O)Nc1nc2c(s1)CCCC2.
What is the InChIKey of cis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
The InChIKey is KPSDNVXWVHXAPZ-RQJHMYQMSA-N. The full InChI is InChI=1S/C12H14N2O3S/c15-10(6-5-7(6)11(16)17)14-12-13-8-3-1-2-4-9(8)18-12/h6-7H,1-5H2,(H,16,17)(H,13,14,15)/t6-,7+/m1/s1.
What are the key properties of cis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid has a molecular weight of 266.32 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 94226301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).