(2Z,5Z)-2-[4-[[4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]imino]-5-ethyl-1,3,5-oxathiazinan-2-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one

C26H27ClN5O2S3+ — CID 71122180

IUPAC(2Z,5Z)-2-[4-[[4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]imino]-5-ethyl-1,3,5-oxathiazinan-2-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one
SMILESCCN1CO/C(=c2/s/c(=C3/C=CC=CN3C)c(=O)n2CC)SC1=Nc1scc(-c2ccc(Cl)cc2)[n+]1C
InChIInChI=1S/C26H27ClN5O2S3/c1-5-31-16-34-24(23-32(6-2)22(33)21(36-23)19-9-7-8-14-29(19)3)37-26(31)28-25-30(4)20(15-35-25)17-10-12-18(27)13-11-17/h7-15H,5-6,16H2,1-4H3/q+1/b21-19-,24-23-
InChIKeySHCOECGAORJVLL-WWFGDGOQSA-N
MW573.19 g/mol
LogP4.06
Rot. Bonds4

About (2Z,5Z)-2-[4-[[4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]imino]-5-ethyl-1,3,5-oxathiazinan-2-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one

(2Z,5Z)-2-[4-[[4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]imino]-5-ethyl-1,3,5-oxathiazinan-2-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one (PubChem CID 71122180) has the molecular formula C26H27ClN5O2S3+ and a molecular weight of 573.19 g/mol. Its IUPAC name is (2Z,5Z)-2-[4-[[4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]imino]-5-ethyl-1,3,5-oxathiazinan-2-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2Z,5Z)-2-[4-[[4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]imino]-5-ethyl-1,3,5-oxathiazinan-2-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one
PubChem CID71122180
Molecular FormulaC26H27ClN5O2S3+
Molecular Weight573.19 g/mol
Exact Mass572.10
IUPAC Name(2Z,5Z)-2-[4-[[4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]imino]-5-ethyl-1,3,5-oxathiazinan-2-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one
SMILESCCN1CO/C(=c2/s/c(=C3/C=CC=CN3C)c(=O)n2CC)SC1=Nc1scc(-c2ccc(Cl)cc2)[n+]1C
InChIInChI=1S/C26H27ClN5O2S3/c1-5-31-16-34-24(23-32(6-2)22(33)21(36-23)19-9-7-8-14-29(19)3)37-26(31)28-25-30(4)20(15-35-25)17-10-12-18(27)13-11-17/h7-15H,5-6,16H2,1-4H3/q+1/b21-19-,24-23-
InChIKeySHCOECGAORJVLL-WWFGDGOQSA-N
XLogP4.06
TPSA53.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.19
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-2-[4-[[4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]imino]-5-ethyl-1,3,5-oxathiazinan-2-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (2Z,5Z)-2-[4-[[4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]imino]-5-ethyl-1,3,5-oxathiazinan-2-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one (CID 71122180) is (2Z,5Z)-2-[4-[[4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]imino]-5-ethyl-1,3,5-oxathiazinan-2-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (2Z,5Z)-2-[4-[[4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]imino]-5-ethyl-1,3,5-oxathiazinan-2-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (2Z,5Z)-2-[4-[[4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]imino]-5-ethyl-1,3,5-oxathiazinan-2-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one is CCN1CO/C(=c2/s/c(=C3/C=CC=CN3C)c(=O)n2CC)SC1=Nc1scc(-c2ccc(Cl)cc2)[n+]1C.
What is the InChIKey of (2Z,5Z)-2-[4-[[4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]imino]-5-ethyl-1,3,5-oxathiazinan-2-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one?
The InChIKey is SHCOECGAORJVLL-WWFGDGOQSA-N. The full InChI is InChI=1S/C26H27ClN5O2S3/c1-5-31-16-34-24(23-32(6-2)22(33)21(36-23)19-9-7-8-14-29(19)3)37-26(31)28-25-30(4)20(15-35-25)17-10-12-18(27)13-11-17/h7-15H,5-6,16H2,1-4H3/q+1/b21-19-,24-23-.
What are the key properties of (2Z,5Z)-2-[4-[[4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]imino]-5-ethyl-1,3,5-oxathiazinan-2-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one?
(2Z,5Z)-2-[4-[[4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]imino]-5-ethyl-1,3,5-oxathiazinan-2-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one has a molecular weight of 573.19 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-2-[4-[[4-(4-chlorophenyl)-3-methyl-1,3-thiazol-3-ium-2-yl]imino]-5-ethyl-1,3,5-oxathiazinan-2-ylidene]-3-ethyl-5-(1-methyl-2-pyridinylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 71122180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).