trans-(1R,2R)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid

C17H18N2O3S — CID 97323969

IUPACtrans-(1R,2R)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(-c2nc(CCNC(=O)[C@@H]3C[C@H]3C(=O)O)cs2)cc1
InChIInChI=1S/C17H18N2O3S/c1-10-2-4-11(5-3-10)16-19-12(9-23-16)6-7-18-15(20)13-8-14(13)17(21)22/h2-5,9,13-14H,6-8H2,1H3,(H,18,20)(H,21,22)/t13-,14-/m1/s1
InChIKeyUWHAIFMRIJGXHZ-ZIAGYGMSSA-N
MW330.41 g/mol
LogP2.50
Rot. Bonds6

About trans-(1R,2R)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 97323969) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is trans-(1R,2R)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID97323969
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Nametrans-(1R,2R)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc(-c2nc(CCNC(=O)[C@@H]3C[C@H]3C(=O)O)cs2)cc1
InChIInChI=1S/C17H18N2O3S/c1-10-2-4-11(5-3-10)16-19-12(9-23-16)6-7-18-15(20)13-8-14(13)17(21)22/h2-5,9,13-14H,6-8H2,1H3,(H,18,20)(H,21,22)/t13-,14-/m1/s1
InChIKeyUWHAIFMRIJGXHZ-ZIAGYGMSSA-N
XLogP2.50
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 103790265
cis-(1R,2S)-2-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125132098
cis-(1S,2R)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124886534
4-methyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7287432
trans-(1S,2S)-2-[(2-phenyl-1,3-thiazol-4-yl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124886542
N'-(4-methylphenyl)-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]oxamide
CID 7287534
cis-(1R,2S)-4-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 106032480
1,1-dimethyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]urea
CID 110317361
(1S,6S)-6-[2-(2-phenyl-1,3-thiazol-4-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 7119142
cis-(1R,2S)-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 97222508
4-bromo-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7287449
3,4-dimethyl-N-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]benzamide
CID 7287435

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid (CID 97323969) is trans-(1R,2R)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid is Cc1ccc(-c2nc(CCNC(=O)[C@@H]3C[C@H]3C(=O)O)cs2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is UWHAIFMRIJGXHZ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H18N2O3S/c1-10-2-4-11(5-3-10)16-19-12(9-23-16)6-7-18-15(20)13-8-14(13)17(21)22/h2-5,9,13-14H,6-8H2,1H3,(H,18,20)(H,21,22)/t13-,14-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 330.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 97323969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).