(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(3-methylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one

C27H24N3O3S2+ — CID 59037699

IUPAC(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(3-methylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCCn1c(=Cc2oc3c4ccccc4ccc3[n+]2C)s/c(=C2\Sc3ccc(OC)cc3N2C)c1=O
InChIInChI=1S/C27H24N3O3S2/c1-5-30-23(15-22-28(2)19-12-10-16-8-6-7-9-18(16)24(19)33-22)35-25(26(30)31)27-29(3)20-14-17(32-4)11-13-21(20)34-27/h6-15H,5H2,1-4H3/q+1/b27-25-
InChIKeyQGCNUQSGCKUOBE-RFBIWTDZSA-N
MW502.64 g/mol
LogP3.80
Rot. Bonds3

About (5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(3-methylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one

(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(3-methylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 59037699) has the molecular formula C27H24N3O3S2+ and a molecular weight of 502.64 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(3-methylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(3-methylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
PubChem CID59037699
Molecular FormulaC27H24N3O3S2+
Molecular Weight502.64 g/mol
Exact Mass502.13
IUPAC Name(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(3-methylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one
SMILESCCn1c(=Cc2oc3c4ccccc4ccc3[n+]2C)s/c(=C2\Sc3ccc(OC)cc3N2C)c1=O
InChIInChI=1S/C27H24N3O3S2/c1-5-30-23(15-22-28(2)19-12-10-16-8-6-7-9-18(16)24(19)33-22)35-25(26(30)31)27-29(3)20-14-17(32-4)11-13-21(20)34-27/h6-15H,5H2,1-4H3/q+1/b27-25-
InChIKeyQGCNUQSGCKUOBE-RFBIWTDZSA-N
XLogP3.80
TPSA51.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(3-methylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(3-methylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 59037699) is (5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(3-methylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(3-methylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(3-methylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one is CCn1c(=Cc2oc3c4ccccc4ccc3[n+]2C)s/c(=C2\Sc3ccc(OC)cc3N2C)c1=O.
What is the InChIKey of (5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(3-methylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one?
The InChIKey is QGCNUQSGCKUOBE-RFBIWTDZSA-N. The full InChI is InChI=1S/C27H24N3O3S2/c1-5-30-23(15-22-28(2)19-12-10-16-8-6-7-9-18(16)24(19)33-22)35-25(26(30)31)27-29(3)20-14-17(32-4)11-13-21(20)34-27/h6-15H,5H2,1-4H3/q+1/b27-25-.
What are the key properties of (5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(3-methylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one?
(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(3-methylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 502.64 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[(3-methylbenzo[g][1,3]benzoxazol-3-ium-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 59037699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).