(NZ)-4-chloro-N-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

C19H16ClN3O3S3 — CID 18398183

IUPAC(NZ)-4-chloro-N-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESCCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O3S3/c1-3-23-17(24)16(18-22(2)14-6-4-5-7-15(14)27-18)28-19(23)21-29(25,26)13-10-8-12(20)9-11-13/h4-11H,3H2,1-2H3/b18-16+,21-19-
InChIKeyMHHFFRCLGPYAKU-DHZPKXATSA-N
MW466.01 g/mol
LogP4.39
Rot. Bonds3

About (NZ)-4-chloro-N-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide

(NZ)-4-chloro-N-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (PubChem CID 18398183) has the molecular formula C19H16ClN3O3S3 and a molecular weight of 466.01 g/mol. Its IUPAC name is (NZ)-4-chloro-N-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NZ)-4-chloro-N-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
PubChem CID18398183
Molecular FormulaC19H16ClN3O3S3
Molecular Weight466.01 g/mol
Exact Mass465.00
IUPAC Name(NZ)-4-chloro-N-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
SMILESCCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O3S3/c1-3-23-17(24)16(18-22(2)14-6-4-5-7-15(14)27-18)28-19(23)21-29(25,26)13-10-8-12(20)9-11-13/h4-11H,3H2,1-2H3/b18-16+,21-19-
InChIKeyMHHFFRCLGPYAKU-DHZPKXATSA-N
XLogP4.39
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.01
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 3969574
4-chloro-N-[3-cyclohexyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 4736541
N-[5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 71951886
N-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-4-methylbenzenesulfonamide
CID 41168191
2-(3-chlorophenyl)imino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 5100154
(5Z)-2-benzylimino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3093947
3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 3846253
(2Z,5E)-2-[(6-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)imino]-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one chloride
CID 135407783
(5E)-3-ethyl-2-(3-hydroxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 99901954
3-ethyl-2-(4-methoxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3453739
4-chloro-N-[(5Z)-3-ethyl-4-oxo-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-1,3-thiazolidin-2-ylidene]benzenesulfonamide
CID 51567113
(5Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3094700

Frequently Asked Questions

What is the IUPAC name of (NZ)-4-chloro-N-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The IUPAC name of (NZ)-4-chloro-N-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide (CID 18398183) is (NZ)-4-chloro-N-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide.
What is the SMILES notation for (NZ)-4-chloro-N-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The canonical SMILES for (NZ)-4-chloro-N-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is CCN1C(=O)/C(=C2\Sc3ccccc3N2C)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (NZ)-4-chloro-N-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
The InChIKey is MHHFFRCLGPYAKU-DHZPKXATSA-N. The full InChI is InChI=1S/C19H16ClN3O3S3/c1-3-23-17(24)16(18-22(2)14-6-4-5-7-15(14)27-18)28-19(23)21-29(25,26)13-10-8-12(20)9-11-13/h4-11H,3H2,1-2H3/b18-16+,21-19-.
What are the key properties of (NZ)-4-chloro-N-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide?
(NZ)-4-chloro-N-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide has a molecular weight of 466.01 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-4-chloro-N-[(5E)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]benzenesulfonamide is sourced from PubChem (CID 18398183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).