3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one;thiophene-2-carbaldehyde

C27H19ClN2O5S3 — CID 159121872

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one;thiophene-2-carbaldehyde
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2cccs2)cc1Cl.O=Cc1cccs1
InChIInChI=1S/C22H15ClN2O4S2.C5H4OS/c1-28-19-7-5-13(10-16(19)23)22(27)15(11-14-3-2-8-30-14)20(21(26)29-22)12-4-6-17-18(9-12)25-31-24-17;6-4-5-2-1-3-7-5/h2-10,27H,11H2,1H3;1-4H
InChIKeyKFUHKLUTYDSNKF-UHFFFAOYSA-N
MW583.11 g/mol
LogP6.37
Rot. Bonds6

About 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one;thiophene-2-carbaldehyde

3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one;thiophene-2-carbaldehyde (PubChem CID 159121872) has the molecular formula C27H19ClN2O5S3 and a molecular weight of 583.11 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one;thiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one;thiophene-2-carbaldehyde
PubChem CID159121872
Molecular FormulaC27H19ClN2O5S3
Molecular Weight583.11 g/mol
Exact Mass582.01
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one;thiophene-2-carbaldehyde
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2cccs2)cc1Cl.O=Cc1cccs1
InChIInChI=1S/C22H15ClN2O4S2.C5H4OS/c1-28-19-7-5-13(10-16(19)23)22(27)15(11-14-3-2-8-30-14)20(21(26)29-22)12-4-6-17-18(9-12)25-31-24-17;6-4-5-2-1-3-7-5/h2-10,27H,11H2,1H3;1-4H
InChIKeyKFUHKLUTYDSNKF-UHFFFAOYSA-N
XLogP6.37
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.11
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one;thiophene-2-carbaldehyde?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one;thiophene-2-carbaldehyde (CID 159121872) is 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one;thiophene-2-carbaldehyde.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one;thiophene-2-carbaldehyde?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one;thiophene-2-carbaldehyde is COc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2cccs2)cc1Cl.O=Cc1cccs1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one;thiophene-2-carbaldehyde?
The InChIKey is KFUHKLUTYDSNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O4S2.C5H4OS/c1-28-19-7-5-13(10-16(19)23)22(27)15(11-14-3-2-8-30-14)20(21(26)29-22)12-4-6-17-18(9-12)25-31-24-17;6-4-5-2-1-3-7-5/h2-10,27H,11H2,1H3;1-4H.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one;thiophene-2-carbaldehyde?
3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one;thiophene-2-carbaldehyde has a molecular weight of 583.11 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one;thiophene-2-carbaldehyde is sourced from PubChem (CID 159121872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).