(2E)-2-(1,3-benzothiazol-2-yl)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]acetonitrile

C20H15N3O2S2 — CID 2430624

IUPAC(2E)-2-(1,3-benzothiazol-2-yl)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]acetonitrile
SMILESCCCn1c(=O)/c(=C/c2ccco2)s/c1=C(\C#N)c1nc2ccccc2s1
InChIInChI=1S/C20H15N3O2S2/c1-2-9-23-19(24)17(11-13-6-5-10-25-13)27-20(23)14(12-21)18-22-15-7-3-4-8-16(15)26-18/h3-8,10-11H,2,9H2,1H3/b17-11-,20-14+
InChIKeyVATDDQXDWHTLDN-WMPWSTJPSA-N
MW393.49 g/mol
LogP3.07
Rot. Bonds4

About (2E)-2-(1,3-benzothiazol-2-yl)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]acetonitrile

(2E)-2-(1,3-benzothiazol-2-yl)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]acetonitrile (PubChem CID 2430624) has the molecular formula C20H15N3O2S2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (2E)-2-(1,3-benzothiazol-2-yl)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-(1,3-benzothiazol-2-yl)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]acetonitrile
PubChem CID2430624
Molecular FormulaC20H15N3O2S2
Molecular Weight393.49 g/mol
Exact Mass393.06
IUPAC Name(2E)-2-(1,3-benzothiazol-2-yl)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]acetonitrile
SMILESCCCn1c(=O)/c(=C/c2ccco2)s/c1=C(\C#N)c1nc2ccccc2s1
InChIInChI=1S/C20H15N3O2S2/c1-2-9-23-19(24)17(11-13-6-5-10-25-13)27-20(23)14(12-21)18-22-15-7-3-4-8-16(15)26-18/h3-8,10-11H,2,9H2,1H3/b17-11-,20-14+
InChIKeyVATDDQXDWHTLDN-WMPWSTJPSA-N
XLogP3.07
TPSA71.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2E)-2-(1,3-benzothiazol-2-yl)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1,3-benzothiazol-2-yl)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]acetonitrile?
The IUPAC name of (2E)-2-(1,3-benzothiazol-2-yl)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]acetonitrile (CID 2430624) is (2E)-2-(1,3-benzothiazol-2-yl)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-(1,3-benzothiazol-2-yl)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-(1,3-benzothiazol-2-yl)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]acetonitrile is CCCn1c(=O)/c(=C/c2ccco2)s/c1=C(\C#N)c1nc2ccccc2s1.
What is the InChIKey of (2E)-2-(1,3-benzothiazol-2-yl)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]acetonitrile?
The InChIKey is VATDDQXDWHTLDN-WMPWSTJPSA-N. The full InChI is InChI=1S/C20H15N3O2S2/c1-2-9-23-19(24)17(11-13-6-5-10-25-13)27-20(23)14(12-21)18-22-15-7-3-4-8-16(15)26-18/h3-8,10-11H,2,9H2,1H3/b17-11-,20-14+.
What are the key properties of (2E)-2-(1,3-benzothiazol-2-yl)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]acetonitrile?
(2E)-2-(1,3-benzothiazol-2-yl)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]acetonitrile has a molecular weight of 393.49 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1,3-benzothiazol-2-yl)-2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-3-propyl-1,3-thiazolidin-2-ylidene]acetonitrile is sourced from PubChem (CID 2430624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).