(2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C22H18BrFN3OS4+ — CID 90385458

IUPAC(2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccc(Br)s1
InChIInChI=1S/C22H18BrFN3OS4/c1-3-27-19(11-18-26(8-9-29-18)12-14-5-7-17(23)30-14)32-20(21(27)28)22-25(2)15-6-4-13(24)10-16(15)31-22/h4-11H,3,12H2,1-2H3/q+1/b22-20+
InChIKeyMCJMSLRMTDSJQN-LSDHQDQOSA-N
MW567.58 g/mol
LogP4.43
Rot. Bonds4

About (2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

(2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 90385458) has the molecular formula C22H18BrFN3OS4+ and a molecular weight of 567.58 g/mol. Its IUPAC name is (2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
PubChem CID90385458
Molecular FormulaC22H18BrFN3OS4+
Molecular Weight567.58 g/mol
Exact Mass565.95
IUPAC Name(2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccc(Br)s1
InChIInChI=1S/C22H18BrFN3OS4/c1-3-27-19(11-18-26(8-9-29-18)12-14-5-7-17(23)30-14)32-20(21(27)28)22-25(2)15-6-4-13(24)10-16(15)31-22/h4-11H,3,12H2,1-2H3/q+1/b22-20+
InChIKeyMCJMSLRMTDSJQN-LSDHQDQOSA-N
XLogP4.43
TPSA29.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.58
LogP ≤ 54.43
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 (2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 90385458) is (2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCn1c(=O)/c(=C2\Sc3cc(F)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccc(Br)s1.
What is the InChIKey of (2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is MCJMSLRMTDSJQN-LSDHQDQOSA-N. The full InChI is InChI=1S/C22H18BrFN3OS4/c1-3-27-19(11-18-26(8-9-29-18)12-14-5-7-17(23)30-14)32-20(21(27)28)22-25(2)15-6-4-13(24)10-16(15)31-22/h4-11H,3,12H2,1-2H3/q+1/b22-20+.
What are the key properties of (2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
(2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 567.58 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5E)-2-[[3-[(5-bromothiophen-2-yl)methyl]-1,3-thiazol-3-ium-2-yl]methylidene]-3-ethyl-5-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 90385458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).