(2Z,5Z)-2-[4-[(6-chloro-3-methyl-4,5-dihydro-1,3-benzothiazol-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

C24H27ClN5O2S3+ — CID 71122189

IUPAC(2Z,5Z)-2-[4-[(6-chloro-3-methyl-4,5-dihydro-1,3-benzothiazol-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=Nc1sc2c([n+]1C)CCC(Cl)=C2
InChIInChI=1S/C24H27ClN5O2S3/c1-5-29-14-32-22(21-30(6-2)20(31)19(34-21)17-9-7-8-12-27(17)3)35-24(29)26-23-28(4)16-11-10-15(25)13-18(16)33-23/h7-9,12-13H,5-6,10-11,14H2,1-4H3/q+1/b19-17-,22-21-
InChIKeyUECASVGLYMPXFN-RRFGMPLOSA-N
MW549.17 g/mol
LogP3.26
Rot. Bonds3

About (2Z,5Z)-2-[4-[(6-chloro-3-methyl-4,5-dihydro-1,3-benzothiazol-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-[(6-chloro-3-methyl-4,5-dihydro-1,3-benzothiazol-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 71122189) has the molecular formula C24H27ClN5O2S3+ and a molecular weight of 549.17 g/mol. Its IUPAC name is (2Z,5Z)-2-[4-[(6-chloro-3-methyl-4,5-dihydro-1,3-benzothiazol-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-[(6-chloro-3-methyl-4,5-dihydro-1,3-benzothiazol-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 CID71122189
Molecular FormulaC24H27ClN5O2S3+
Molecular Weight549.17 g/mol
Exact Mass548.10
IUPAC Name(2Z,5Z)-2-[4-[(6-chloro-3-methyl-4,5-dihydro-1,3-benzothiazol-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=Nc1sc2c([n+]1C)CCC(Cl)=C2
InChIInChI=1S/C24H27ClN5O2S3/c1-5-29-14-32-22(21-30(6-2)20(31)19(34-21)17-9-7-8-12-27(17)3)35-24(29)26-23-28(4)16-11-10-15(25)13-18(16)33-23/h7-9,12-13H,5-6,10-11,14H2,1-4H3/q+1/b19-17-,22-21-
InChIKeyUECASVGLYMPXFN-RRFGMPLOSA-N
XLogP3.26
TPSA53.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.17
LogP ≤ 53.26
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'}

Analyze (2Z,5Z)-2-[4-[(6-chloro-3-methyl-4,5-dihydro-1,3-benzothiazol-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,5Z)-2-[4-[(6-chloro-3-methyl-4,5-dihydro-1,3-benzothiazol-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-[(6-chloro-3-methyl-4,5-dihydro-1,3-benzothiazol-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 71122189) is (2Z,5Z)-2-[4-[(6-chloro-3-methyl-4,5-dihydro-1,3-benzothiazol-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-[(6-chloro-3-methyl-4,5-dihydro-1,3-benzothiazol-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-[(6-chloro-3-methyl-4,5-dihydro-1,3-benzothiazol-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=Nc1sc2c([n+]1C)CCC(Cl)=C2.
What is the InChIKey of (2Z,5Z)-2-[4-[(6-chloro-3-methyl-4,5-dihydro-1,3-benzothiazol-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 UECASVGLYMPXFN-RRFGMPLOSA-N. The full InChI is InChI=1S/C24H27ClN5O2S3/c1-5-29-14-32-22(21-30(6-2)20(31)19(34-21)17-9-7-8-12-27(17)3)35-24(29)26-23-28(4)16-11-10-15(25)13-18(16)33-23/h7-9,12-13H,5-6,10-11,14H2,1-4H3/q+1/b19-17-,22-21-.
What are the key properties of (2Z,5Z)-2-[4-[(6-chloro-3-methyl-4,5-dihydro-1,3-benzothiazol-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-[(6-chloro-3-methyl-4,5-dihydro-1,3-benzothiazol-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 549.17 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z)-2-[4-[(6-chloro-3-methyl-4,5-dihydro-1,3-benzothiazol-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 71122189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).