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

C24H21N3O3S2 — CID 145485772

IUPAC2-[2-[[5-[(2-benzylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3Cc3ccccc3)s2)n1
InChIInChI=1S/C24H21N3O3S2/c28-22(29)13-18-15-31-24(26-18)27-23(30)21-11-10-19(32-21)14-25-20-9-5-4-8-17(20)12-16-6-2-1-3-7-16/h1-11,15,25H,12-14H2,(H,28,29)(H,26,27,30)
InChIKeyVTABGZWRDJJDPV-UHFFFAOYSA-N
MW463.58 g/mol
LogP5.29
Rot. Bonds9

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

2-[2-[[5-[(2-benzylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 145485772) has the molecular formula C24H21N3O3S2 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[2-[[5-[(2-benzylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-[(2-benzylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID145485772
Molecular FormulaC24H21N3O3S2
Molecular Weight463.58 g/mol
Exact Mass463.10
IUPAC Name2-[2-[[5-[(2-benzylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3Cc3ccccc3)s2)n1
InChIInChI=1S/C24H21N3O3S2/c28-22(29)13-18-15-31-24(26-18)27-23(30)21-11-10-19(32-21)14-25-20-9-5-4-8-17(20)12-16-6-2-1-3-7-16/h1-11,15,25H,12-14H2,(H,28,29)(H,26,27,30)
InChIKeyVTABGZWRDJJDPV-UHFFFAOYSA-N
XLogP5.29
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(2-benzylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[5-[(2-benzylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 145485772) is 2-[2-[[5-[(2-benzylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[5-[(2-benzylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[5-[(2-benzylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3Cc3ccccc3)s2)n1.
What is the InChIKey of 2-[2-[[5-[(2-benzylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is VTABGZWRDJJDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S2/c28-22(29)13-18-15-31-24(26-18)27-23(30)21-11-10-19(32-21)14-25-20-9-5-4-8-17(20)12-16-6-2-1-3-7-16/h1-11,15,25H,12-14H2,(H,28,29)(H,26,27,30).
What are the key properties of 2-[2-[[5-[(2-benzylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[5-[(2-benzylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 463.58 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(2-benzylanilino)methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 145485772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).