5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]thiophene-2-carboxylic acid

C18H17NO4S2 — CID 10045012

IUPAC5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1ccc(-c2nc(-c3ccc(C(=O)O)s3)cs2)cc1OCC
InChIInChI=1S/C18H17NO4S2/c1-3-22-13-6-5-11(9-14(13)23-4-2)17-19-12(10-24-17)15-7-8-16(25-15)18(20)21/h5-10H,3-4H2,1-2H3,(H,20,21)
InChIKeyMFBIKHCTXOOXBF-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.03
Rot. Bonds7

About 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]thiophene-2-carboxylic acid

5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]thiophene-2-carboxylic acid (PubChem CID 10045012) has the molecular formula C18H17NO4S2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]thiophene-2-carboxylic acid
PubChem CID10045012
Molecular FormulaC18H17NO4S2
Molecular Weight375.47 g/mol
Exact Mass375.06
IUPAC Name5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1ccc(-c2nc(-c3ccc(C(=O)O)s3)cs2)cc1OCC
InChIInChI=1S/C18H17NO4S2/c1-3-22-13-6-5-11(9-14(13)23-4-2)17-19-12(10-24-17)15-7-8-16(25-15)18(20)21/h5-10H,3-4H2,1-2H3,(H,20,21)
InChIKeyMFBIKHCTXOOXBF-UHFFFAOYSA-N
XLogP5.03
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Tetomilast
CID 3025803
2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylic Acid
CID 1473790
2-[(1S)-5-{3-[4-(4-ethyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 10254028
2-[(1S)-5-{3-[2-methoxy-4-(4-methyl-1,3-thiazol-2-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110484
2-[(1S)-5-(3-{2-methoxy-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]phenoxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110487
5-[2-(3,4-Diethoxyphenyl)-1,3-thiazol-4-yl]furan-2-carboxylic acid
CID 10451079
2-(3,4-Diethoxyphenyl)-4-(3-carboxyphenyl)thiazole
CID 10451740
[2-(2-Thienyl)-4-thiazolyl](3,4,5-trimethoxyphenyl)methanone
CID 25257692
4-[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]benzenecarboxylic acid
CID 1483723
4-(3,4-Dimethoxyphenyl)-2-thiophen-2-ylthiazole
CID 2507089
8-methoxy-3-(4-thien-2-yl-1,3-thiazol-2-yl)-2H-chromen-2-one
CID 3239008
N-(2-(2-(3,4-dimethoxyphenyl)thiazol-4-yl)ethyl)thiophene-2-carboxamide
CID 7119220

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]thiophene-2-carboxylic acid (CID 10045012) is 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]thiophene-2-carboxylic acid is CCOc1ccc(-c2nc(-c3ccc(C(=O)O)s3)cs2)cc1OCC.
What is the InChIKey of 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]thiophene-2-carboxylic acid?
The InChIKey is MFBIKHCTXOOXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S2/c1-3-22-13-6-5-11(9-14(13)23-4-2)17-19-12(10-24-17)15-7-8-16(25-15)18(20)21/h5-10H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]thiophene-2-carboxylic acid?
5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]thiophene-2-carboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-diethoxyphenyl)-1,3-thiazol-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 10045012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).