trans-(1S,3S)-3-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C17H18N2O4S — CID 95859109

IUPACtrans-(1S,3S)-3-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1ccccc1-c1csc(NC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)n1
InChIInChI=1S/C17H18N2O4S/c1-17(2)12(13(17)15(21)22)14(20)19-16-18-10(8-24-16)9-6-4-5-7-11(9)23-3/h4-8,12-13H,1-3H3,(H,21,22)(H,18,19,20)/t12-,13-/m1/s1
InChIKeyXFSYNAPPBLFGFJ-CHWSQXEVSA-N
MW346.41 g/mol
LogP3.11
Rot. Bonds5

About trans-(1S,3S)-3-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

trans-(1S,3S)-3-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95859109) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95859109
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Nametrans-(1S,3S)-3-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1ccccc1-c1csc(NC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)n1
InChIInChI=1S/C17H18N2O4S/c1-17(2)12(13(17)15(21)22)14(20)19-16-18-10(8-24-16)9-6-4-5-7-11(9)23-3/h4-8,12-13H,1-3H3,(H,21,22)(H,18,19,20)/t12-,13-/m1/s1
InChIKeyXFSYNAPPBLFGFJ-CHWSQXEVSA-N
XLogP3.11
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoacetic acid
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2,2-dimethyl-3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 56763088
3-amino-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
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4-amino-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 82033947
2-amino-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2-methylpentanamide
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CID 55660760
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2,4-dimethoxy-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95859109) is trans-(1S,3S)-3-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is COc1ccccc1-c1csc(NC(=O)[C@H]2[C@H](C(=O)O)C2(C)C)n1.
What is the InChIKey of trans-(1S,3S)-3-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is XFSYNAPPBLFGFJ-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-17(2)12(13(17)15(21)22)14(20)19-16-18-10(8-24-16)9-6-4-5-7-11(9)23-3/h4-8,12-13H,1-3H3,(H,21,22)(H,18,19,20)/t12-,13-/m1/s1.
What are the key properties of trans-(1S,3S)-3-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
trans-(1S,3S)-3-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 346.41 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95859109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).