N-[(E)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)amino]tetradecane-1-sulfonamide

C22H36ClN3O2S2 — CID 6049005

IUPACN-[(E)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)amino]tetradecane-1-sulfonamide
SMILESCCCCCCCCCCCCCCS(=O)(=O)N/N=c1/sc2ccc(Cl)cc2n1C
InChIInChI=1S/C22H36ClN3O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-30(27,28)25-24-22-26(2)20-18-19(23)15-16-21(20)29-22/h15-16,18,25H,3-14,17H2,1-2H3/b24-22+
InChIKeyNJMSHCKUNIGCIQ-ZNTNEXAZSA-N
MW474.14 g/mol
LogP6.33
Rot. Bonds15

About N-[(E)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)amino]tetradecane-1-sulfonamide

N-[(E)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)amino]tetradecane-1-sulfonamide (PubChem CID 6049005) has the molecular formula C22H36ClN3O2S2 and a molecular weight of 474.14 g/mol. Its IUPAC name is N-[(E)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)amino]tetradecane-1-sulfonamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)amino]tetradecane-1-sulfonamide
PubChem CID6049005
Molecular FormulaC22H36ClN3O2S2
Molecular Weight474.14 g/mol
Exact Mass473.19
IUPAC NameN-[(E)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)amino]tetradecane-1-sulfonamide
SMILESCCCCCCCCCCCCCCS(=O)(=O)N/N=c1/sc2ccc(Cl)cc2n1C
InChIInChI=1S/C22H36ClN3O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-30(27,28)25-24-22-26(2)20-18-19(23)15-16-21(20)29-22/h15-16,18,25H,3-14,17H2,1-2H3/b24-22+
InChIKeyNJMSHCKUNIGCIQ-ZNTNEXAZSA-N
XLogP6.33
TPSA63.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.14
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)amino]tetradecane-1-sulfonamide?
The IUPAC name of N-[(E)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)amino]tetradecane-1-sulfonamide (CID 6049005) is N-[(E)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)amino]tetradecane-1-sulfonamide.
What is the SMILES notation for N-[(E)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)amino]tetradecane-1-sulfonamide?
The canonical SMILES for N-[(E)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)amino]tetradecane-1-sulfonamide is CCCCCCCCCCCCCCS(=O)(=O)N/N=c1/sc2ccc(Cl)cc2n1C.
What is the InChIKey of N-[(E)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)amino]tetradecane-1-sulfonamide?
The InChIKey is NJMSHCKUNIGCIQ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C22H36ClN3O2S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-30(27,28)25-24-22-26(2)20-18-19(23)15-16-21(20)29-22/h15-16,18,25H,3-14,17H2,1-2H3/b24-22+.
What are the key properties of N-[(E)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)amino]tetradecane-1-sulfonamide?
N-[(E)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)amino]tetradecane-1-sulfonamide has a molecular weight of 474.14 g/mol, XLogP of 6.33, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-3-methyl-1,3-benzothiazol-2-ylidene)amino]tetradecane-1-sulfonamide is sourced from PubChem (CID 6049005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).