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

C23H27N3O3S2 — CID 25099435

IUPAC2-[2-[[5-[(2-hexylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCCCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)s1
InChIInChI=1S/C23H27N3O3S2/c1-2-3-4-5-8-16-9-6-7-10-19(16)24-14-18-11-12-20(31-18)22(29)26-23-25-17(15-30-23)13-21(27)28/h6-7,9-12,15,24H,2-5,8,13-14H2,1H3,(H,27,28)(H,25,26,29)
InChIKeyYNWGCQBJZMOQPI-UHFFFAOYSA-N
MW457.62 g/mol
LogP5.82
Rot. Bonds12

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

2-[2-[[5-[(2-hexylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 25099435) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-[2-[[5-[(2-hexylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-[(2-hexylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID25099435
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC Name2-[2-[[5-[(2-hexylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCCCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)s1
InChIInChI=1S/C23H27N3O3S2/c1-2-3-4-5-8-16-9-6-7-10-19(16)24-14-18-11-12-20(31-18)22(29)26-23-25-17(15-30-23)13-21(27)28/h6-7,9-12,15,24H,2-5,8,13-14H2,1H3,(H,27,28)(H,25,26,29)
InChIKeyYNWGCQBJZMOQPI-UHFFFAOYSA-N
XLogP5.82
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(2-hexylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[5-[(2-hexylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 25099435) is 2-[2-[[5-[(2-hexylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[5-[(2-hexylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[5-[(2-hexylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is CCCCCCc1ccccc1NCc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)s1.
What is the InChIKey of 2-[2-[[5-[(2-hexylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is YNWGCQBJZMOQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-2-3-4-5-8-16-9-6-7-10-19(16)24-14-18-11-12-20(31-18)22(29)26-23-25-17(15-30-23)13-21(27)28/h6-7,9-12,15,24H,2-5,8,13-14H2,1H3,(H,27,28)(H,25,26,29).
What are the key properties of 2-[2-[[5-[(2-hexylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[5-[(2-hexylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 457.62 g/mol, XLogP of 5.82, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(2-hexylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 25099435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).