N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide

C27H26N2O5S2 — CID 68622008

IUPACN-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
SMILESO=C(NC(CCO)c1cc2ccccc2o1)C1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H26N2O5S2/c30-16-14-23(25-18-21-8-4-5-9-24(21)34-25)28-26(31)27-29(15-17-35-27)36(32,33)22-12-10-20(11-13-22)19-6-2-1-3-7-19/h1-13,18,23,27,30H,14-17H2,(H,28,31)
InChIKeyBMTHTMKUWUBFJV-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.40
Rot. Bonds8

About N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide

N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide (PubChem CID 68622008) has the molecular formula C27H26N2O5S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
PubChem CID68622008
Molecular FormulaC27H26N2O5S2
Molecular Weight522.65 g/mol
Exact Mass522.13
IUPAC NameN-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
SMILESO=C(NC(CCO)c1cc2ccccc2o1)C1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H26N2O5S2/c30-16-14-23(25-18-21-8-4-5-9-24(21)34-25)28-26(31)27-29(15-17-35-27)36(32,33)22-12-10-20(11-13-22)19-6-2-1-3-7-19/h1-13,18,23,27,30H,14-17H2,(H,28,31)
InChIKeyBMTHTMKUWUBFJV-UHFFFAOYSA-N
XLogP4.40
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?
The IUPAC name of N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide (CID 68622008) is N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide.
What is the SMILES notation for N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?
The canonical SMILES for N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide is O=C(NC(CCO)c1cc2ccccc2o1)C1SCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?
The InChIKey is BMTHTMKUWUBFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5S2/c30-16-14-23(25-18-21-8-4-5-9-24(21)34-25)28-26(31)27-29(15-17-35-27)36(32,33)22-12-10-20(11-13-22)19-6-2-1-3-7-19/h1-13,18,23,27,30H,14-17H2,(H,28,31).
What are the key properties of N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide?
N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide has a molecular weight of 522.65 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-2-yl)-3-hydroxypropyl]-3-(4-phenylphenyl)sulfonyl-1,3-thiazolidine-2-carboxamide is sourced from PubChem (CID 68622008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).