2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-2-hydroxyacetic acid

C21H23N3O4S2 — CID 145485648

IUPAC2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-2-hydroxyacetic acid
SMILESCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(C(O)C(=O)O)cs2)s1
InChIInChI=1S/C21H23N3O4S2/c1-2-3-6-13-7-4-5-8-15(13)22-11-14-9-10-17(30-14)19(26)24-21-23-16(12-29-21)18(25)20(27)28/h4-5,7-10,12,18,22,25H,2-3,6,11H2,1H3,(H,27,28)(H,23,24,26)
InChIKeyLLHSWLAXBYNWJA-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.53
Rot. Bonds10

About 2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-2-hydroxyacetic acid

2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-2-hydroxyacetic acid (PubChem CID 145485648) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-2-hydroxyacetic acid
PubChem CID145485648
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-2-hydroxyacetic acid
SMILESCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(C(O)C(=O)O)cs2)s1
InChIInChI=1S/C21H23N3O4S2/c1-2-3-6-13-7-4-5-8-15(13)22-11-14-9-10-17(30-14)19(26)24-21-23-16(12-29-21)18(25)20(27)28/h4-5,7-10,12,18,22,25H,2-3,6,11H2,1H3,(H,27,28)(H,23,24,26)
InChIKeyLLHSWLAXBYNWJA-UHFFFAOYSA-N
XLogP4.53
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-2-hydroxyacetic acid with MolForge

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Related Compounds

ethyl 2-[2-[[5-[[2-(3-chloropropyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-3-hydroxypropanoate
CID 145485595
N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-5-[[2-(3-methylpentyl)anilino]methyl]thiophene-2-carboxamide
CID 145485755
ethyl 2-[2-[[5-[(2-butylanilino)methyl]-3-methylthiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 145485647
2-[2-[[2-[(2-octylanilino)methyl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145485784
2-[2-[[5-[[2-(3-chloropropyl)-5-fluoroanilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 145485798
ethyl 2-[2-[[5-[(2-hexylanilino)methyl]furan-2-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 145485645
5-[(4-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]thiophene-2-carboxylic acid
CID 60721950
5-[(2-hexylanilino)methyl]thiophene-2-carbaldehyde
CID 145485644
N-(4-propan-2-yl-1,3-thiazol-2-yl)-2-(propylamino)benzamide
CID 62174910
N-(4-acetyl-1,3-thiazol-2-yl)-5-ethylthiophene-2-carboxamide
CID 60716873
2-[2-[[4-[[2-(3-ethylpentyl)anilino]methyl]benzoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 25122839
2-[2-[[5-[(N-methylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 145485655

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-2-hydroxyacetic acid (CID 145485648) is 2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-2-hydroxyacetic acid is CCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(C(O)C(=O)O)cs2)s1.
What is the InChIKey of 2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-2-hydroxyacetic acid?
The InChIKey is LLHSWLAXBYNWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-2-3-6-13-7-4-5-8-15(13)22-11-14-9-10-17(30-14)19(26)24-21-23-16(12-29-21)18(25)20(27)28/h4-5,7-10,12,18,22,25H,2-3,6,11H2,1H3,(H,27,28)(H,23,24,26).
What are the key properties of 2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-2-hydroxyacetic acid?
2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-2-hydroxyacetic acid has a molecular weight of 445.57 g/mol, XLogP of 4.53, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(2-butylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 145485648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).