2-[5-(5-chlorothiophen-2-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-4-yl]acetic acid

C18H14ClNO3S2 — CID 59385154

IUPAC2-[5-(5-chlorothiophen-2-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(-c2ccc3c(c2)CCCS3)oc1-c1ccc(Cl)s1
InChIInChI=1S/C18H14ClNO3S2/c19-15-6-5-14(25-15)17-12(9-16(21)22)20-18(23-17)11-3-4-13-10(8-11)2-1-7-24-13/h3-6,8H,1-2,7,9H2,(H,21,22)
InChIKeyZWPOXKZMPUGDBF-UHFFFAOYSA-N
MW391.90 g/mol
LogP5.39
Rot. Bonds4

About 2-[5-(5-chlorothiophen-2-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-4-yl]acetic acid

2-[5-(5-chlorothiophen-2-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-4-yl]acetic acid (PubChem CID 59385154) has the molecular formula C18H14ClNO3S2 and a molecular weight of 391.90 g/mol. Its IUPAC name is 2-[5-(5-chlorothiophen-2-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(5-chlorothiophen-2-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-4-yl]acetic acid
PubChem CID59385154
Molecular FormulaC18H14ClNO3S2
Molecular Weight391.90 g/mol
Exact Mass391.01
IUPAC Name2-[5-(5-chlorothiophen-2-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(-c2ccc3c(c2)CCCS3)oc1-c1ccc(Cl)s1
InChIInChI=1S/C18H14ClNO3S2/c19-15-6-5-14(25-15)17-12(9-16(21)22)20-18(23-17)11-3-4-13-10(8-11)2-1-7-24-13/h3-6,8H,1-2,7,9H2,(H,21,22)
InChIKeyZWPOXKZMPUGDBF-UHFFFAOYSA-N
XLogP5.39
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.90
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-(5-chlorothiophen-2-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-chlorothiophen-2-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-4-yl]acetic acid?
The IUPAC name of 2-[5-(5-chlorothiophen-2-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-4-yl]acetic acid (CID 59385154) is 2-[5-(5-chlorothiophen-2-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-(5-chlorothiophen-2-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-(5-chlorothiophen-2-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-4-yl]acetic acid is O=C(O)Cc1nc(-c2ccc3c(c2)CCCS3)oc1-c1ccc(Cl)s1.
What is the InChIKey of 2-[5-(5-chlorothiophen-2-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-4-yl]acetic acid?
The InChIKey is ZWPOXKZMPUGDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3S2/c19-15-6-5-14(25-15)17-12(9-16(21)22)20-18(23-17)11-3-4-13-10(8-11)2-1-7-24-13/h3-6,8H,1-2,7,9H2,(H,21,22).
What are the key properties of 2-[5-(5-chlorothiophen-2-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-4-yl]acetic acid?
2-[5-(5-chlorothiophen-2-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-4-yl]acetic acid has a molecular weight of 391.90 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-chlorothiophen-2-yl)-2-(3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-4-yl]acetic acid is sourced from PubChem (CID 59385154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).