N-(3-pentyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide

C23H22N2OS — CID 155557850

IUPACN-(3-pentyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide
SMILESCCCCCn1/c(=N/C(=O)c2cccc3ccccc23)sc2ccccc21
InChIInChI=1S/C23H22N2OS/c1-2-3-8-16-25-20-14-6-7-15-21(20)27-23(25)24-22(26)19-13-9-11-17-10-4-5-12-18(17)19/h4-7,9-15H,2-3,8,16H2,1H3/b24-23-
InChIKeyWHCXRHXQUGBZJP-VHXPQNKSSA-N
MW374.51 g/mol
LogP5.79
Rot. Bonds5

About N-(3-pentyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide

N-(3-pentyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide (PubChem CID 155557850) has the molecular formula C23H22N2OS and a molecular weight of 374.51 g/mol. Its IUPAC name is N-(3-pentyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-(3-pentyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide
PubChem CID155557850
Molecular FormulaC23H22N2OS
Molecular Weight374.51 g/mol
Exact Mass374.15
IUPAC NameN-(3-pentyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide
SMILESCCCCCn1/c(=N/C(=O)c2cccc3ccccc23)sc2ccccc21
InChIInChI=1S/C23H22N2OS/c1-2-3-8-16-25-20-14-6-7-15-21(20)27-23(25)24-22(26)19-13-9-11-17-10-4-5-12-18(17)19/h4-7,9-15H,2-3,8,16H2,1H3/b24-23-
InChIKeyWHCXRHXQUGBZJP-VHXPQNKSSA-N
XLogP5.79
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.51
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-pentyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide?
The IUPAC name of N-(3-pentyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide (CID 155557850) is N-(3-pentyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide.
What is the SMILES notation for N-(3-pentyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide?
The canonical SMILES for N-(3-pentyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide is CCCCCn1/c(=N/C(=O)c2cccc3ccccc23)sc2ccccc21.
What is the InChIKey of N-(3-pentyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide?
The InChIKey is WHCXRHXQUGBZJP-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H22N2OS/c1-2-3-8-16-25-20-14-6-7-15-21(20)27-23(25)24-22(26)19-13-9-11-17-10-4-5-12-18(17)19/h4-7,9-15H,2-3,8,16H2,1H3/b24-23-.
What are the key properties of N-(3-pentyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide?
N-(3-pentyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide has a molecular weight of 374.51 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pentyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide is sourced from PubChem (CID 155557850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).