N-(furan-2-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide

C21H17N3O5S — CID 1302459

IUPACN-(furan-2-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide
SMILESO=C(CCC(=O)Nc1nc(-c2cc3ccccc3oc2=O)cs1)NCc1ccco1
InChIInChI=1S/C21H17N3O5S/c25-18(22-11-14-5-3-9-28-14)7-8-19(26)24-21-23-16(12-30-21)15-10-13-4-1-2-6-17(13)29-20(15)27/h1-6,9-10,12H,7-8,11H2,(H,22,25)(H,23,24,26)
InChIKeyQEVCOVJUQDIQHZ-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.54
Rot. Bonds7

About N-(furan-2-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide

N-(furan-2-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide (PubChem CID 1302459) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide
PubChem CID1302459
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC NameN-(furan-2-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide
SMILESO=C(CCC(=O)Nc1nc(-c2cc3ccccc3oc2=O)cs1)NCc1ccco1
InChIInChI=1S/C21H17N3O5S/c25-18(22-11-14-5-3-9-28-14)7-8-19(26)24-21-23-16(12-30-21)15-10-13-4-1-2-6-17(13)29-20(15)27/h1-6,9-10,12H,7-8,11H2,(H,22,25)(H,23,24,26)
InChIKeyQEVCOVJUQDIQHZ-UHFFFAOYSA-N
XLogP3.54
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide?
The IUPAC name of N-(furan-2-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide (CID 1302459) is N-(furan-2-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide?
The canonical SMILES for N-(furan-2-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide is O=C(CCC(=O)Nc1nc(-c2cc3ccccc3oc2=O)cs1)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide?
The InChIKey is QEVCOVJUQDIQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S/c25-18(22-11-14-5-3-9-28-14)7-8-19(26)24-21-23-16(12-30-21)15-10-13-4-1-2-6-17(13)29-20(15)27/h1-6,9-10,12H,7-8,11H2,(H,22,25)(H,23,24,26).
What are the key properties of N-(furan-2-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide?
N-(furan-2-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide has a molecular weight of 423.45 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N'-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]butanediamide is sourced from PubChem (CID 1302459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).