3-[[4-[1-(2-methylanilino)ethenyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid

C17H15N3O2S2 — CID 143665602

IUPAC3-[[4-[1-(2-methylanilino)ethenyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid
SMILESC=C(Nc1ccccc1C)c1csc(Nc2ccsc2C(=O)O)n1
InChIInChI=1S/C17H15N3O2S2/c1-10-5-3-4-6-12(10)18-11(2)14-9-24-17(20-14)19-13-7-8-23-15(13)16(21)22/h3-9,18H,2H2,1H3,(H,19,20)(H,21,22)
InChIKeyDDLKGVXTDYOKIF-UHFFFAOYSA-N
MW357.46 g/mol
LogP5.04
Rot. Bonds6

About 3-[[4-[1-(2-methylanilino)ethenyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid

3-[[4-[1-(2-methylanilino)ethenyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid (PubChem CID 143665602) has the molecular formula C17H15N3O2S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 3-[[4-[1-(2-methylanilino)ethenyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[1-(2-methylanilino)ethenyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid
PubChem CID143665602
Molecular FormulaC17H15N3O2S2
Molecular Weight357.46 g/mol
Exact Mass357.06
IUPAC Name3-[[4-[1-(2-methylanilino)ethenyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid
SMILESC=C(Nc1ccccc1C)c1csc(Nc2ccsc2C(=O)O)n1
InChIInChI=1S/C17H15N3O2S2/c1-10-5-3-4-6-12(10)18-11(2)14-9-24-17(20-14)19-13-7-8-23-15(13)16(21)22/h3-9,18H,2H2,1H3,(H,19,20)(H,21,22)
InChIKeyDDLKGVXTDYOKIF-UHFFFAOYSA-N
XLogP5.04
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.46
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[1-(2-methylanilino)ethenyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid with MolForge

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Related Compounds

methyl 2-(2-methylanilino)-1,3-thiazole-4-carboxylate
CID 115423299
3-[[4-[[2-[(2S)-2-aminopyrrolidin-1-yl]phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid
CID 59222370
2-(2-methylanilino)-N-(1-phenylethyl)-1,3-thiazole-4-carboxamide
CID 3546065
3-[[4-[[2-(4-carbamoylpiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid
CID 24965270
3-methyl-N-(2-methylphenyl)thiophene-2-carboxamide
CID 8714089
2-[[(2-methylphenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381121
2-(2-chloro-6-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 80569393
methyl 3-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylate
CID 24965618
methyl 2-(2-bromo-3-methylanilino)-1,3-thiazole-4-carboxylate
CID 113307343
2-[2-(methoxymethyl)anilino]-1,3-thiazole-4-carboxylic acid
CID 80568289
N-[4-(N-hydroxy-C-methylcarbonimidoyl)-1,3-thiazol-2-yl]-3-methylthiophene-2-carboxamide
CID 77047051
N-(2-anilinophenyl)-3-methylthiophene-2-carboxamide
CID 112770069

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(2-methylanilino)ethenyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[4-[1-(2-methylanilino)ethenyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid (CID 143665602) is 3-[[4-[1-(2-methylanilino)ethenyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[4-[1-(2-methylanilino)ethenyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[4-[1-(2-methylanilino)ethenyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid is C=C(Nc1ccccc1C)c1csc(Nc2ccsc2C(=O)O)n1.
What is the InChIKey of 3-[[4-[1-(2-methylanilino)ethenyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid?
The InChIKey is DDLKGVXTDYOKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S2/c1-10-5-3-4-6-12(10)18-11(2)14-9-24-17(20-14)19-13-7-8-23-15(13)16(21)22/h3-9,18H,2H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 3-[[4-[1-(2-methylanilino)ethenyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid?
3-[[4-[1-(2-methylanilino)ethenyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid has a molecular weight of 357.46 g/mol, XLogP of 5.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(2-methylanilino)ethenyl]-1,3-thiazol-2-yl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 143665602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).