(NZ)-N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide

C17H12Cl2N2O3S2 — CID 16937425

IUPAC(NZ)-N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
SMILESC#CCn1/c(=N/S(=O)(=O)c2ccc(OC)cc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C17H12Cl2N2O3S2/c1-3-10-21-15-13(18)8-9-14(19)16(15)25-17(21)20-26(22,23)12-6-4-11(24-2)5-7-12/h1,4-9H,10H2,2H3/b20-17-
InChIKeyTUJNPACPPSITSG-JZJYNLBNSA-N
MW427.33 g/mol
LogP3.94
Rot. Bonds4

About (NZ)-N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide

(NZ)-N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide (PubChem CID 16937425) has the molecular formula C17H12Cl2N2O3S2 and a molecular weight of 427.33 g/mol. Its IUPAC name is (NZ)-N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name(NZ)-N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
PubChem CID16937425
Molecular FormulaC17H12Cl2N2O3S2
Molecular Weight427.33 g/mol
Exact Mass425.97
IUPAC Name(NZ)-N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
SMILESC#CCn1/c(=N/S(=O)(=O)c2ccc(OC)cc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C17H12Cl2N2O3S2/c1-3-10-21-15-13(18)8-9-14(19)16(15)25-17(21)20-26(22,23)12-6-4-11(24-2)5-7-12/h1,4-9H,10H2,2H3/b20-17-
InChIKeyTUJNPACPPSITSG-JZJYNLBNSA-N
XLogP3.94
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 40891793
N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045376
N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 40849516
N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide
CID 16848932
ethyl 2-[4,7-dichloro-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40849511
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 40849522
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 40849637
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 40849507
N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044109
(NZ)-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937383
ethyl 2-[4,7-dichloro-2-[2-(4-methoxyphenyl)sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41322311
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-fluorobenzenesulfonamide
CID 40892157

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide?
The IUPAC name of (NZ)-N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide (CID 16937425) is (NZ)-N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide.
What is the SMILES notation for (NZ)-N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide?
The canonical SMILES for (NZ)-N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide is C#CCn1/c(=N/S(=O)(=O)c2ccc(OC)cc2)sc2c(Cl)ccc(Cl)c21.
What is the InChIKey of (NZ)-N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide?
The InChIKey is TUJNPACPPSITSG-JZJYNLBNSA-N. The full InChI is InChI=1S/C17H12Cl2N2O3S2/c1-3-10-21-15-13(18)8-9-14(19)16(15)25-17(21)20-26(22,23)12-6-4-11(24-2)5-7-12/h1,4-9H,10H2,2H3/b20-17-.
What are the key properties of (NZ)-N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide?
(NZ)-N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide has a molecular weight of 427.33 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 16937425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).