N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]naphthalene-1-carboxamide

C21H13Cl3N2OS — CID 155524371

IUPACN-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]naphthalene-1-carboxamide
SMILESCc1cs/c(=N\C(=O)c2cccc3ccccc23)n1-c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C21H13Cl3N2OS/c1-12-11-28-21(26(12)19-10-17(23)16(22)9-18(19)24)25-20(27)15-8-4-6-13-5-2-3-7-14(13)15/h2-11H,1H3/b25-21-
InChIKeyXEFBASXKVZBFIC-DAFNUICNSA-N
MW447.77 g/mol
LogP6.70
Rot. Bonds2

About N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]naphthalene-1-carboxamide

N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]naphthalene-1-carboxamide (PubChem CID 155524371) has the molecular formula C21H13Cl3N2OS and a molecular weight of 447.77 g/mol. Its IUPAC name is N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]naphthalene-1-carboxamide
PubChem CID155524371
Molecular FormulaC21H13Cl3N2OS
Molecular Weight447.77 g/mol
Exact Mass445.98
IUPAC NameN-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]naphthalene-1-carboxamide
SMILESCc1cs/c(=N\C(=O)c2cccc3ccccc23)n1-c1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C21H13Cl3N2OS/c1-12-11-28-21(26(12)19-10-17(23)16(22)9-18(19)24)25-20(27)15-8-4-6-13-5-2-3-7-14(13)15/h2-11H,1H3/b25-21-
InChIKeyXEFBASXKVZBFIC-DAFNUICNSA-N
XLogP6.70
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.77
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]naphthalene-1-carboxamide?
The IUPAC name of N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]naphthalene-1-carboxamide (CID 155524371) is N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]naphthalene-1-carboxamide.
What is the SMILES notation for N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]naphthalene-1-carboxamide?
The canonical SMILES for N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]naphthalene-1-carboxamide is Cc1cs/c(=N\C(=O)c2cccc3ccccc23)n1-c1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]naphthalene-1-carboxamide?
The InChIKey is XEFBASXKVZBFIC-DAFNUICNSA-N. The full InChI is InChI=1S/C21H13Cl3N2OS/c1-12-11-28-21(26(12)19-10-17(23)16(22)9-18(19)24)25-20(27)15-8-4-6-13-5-2-3-7-14(13)15/h2-11H,1H3/b25-21-.
What are the key properties of N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]naphthalene-1-carboxamide?
N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]naphthalene-1-carboxamide has a molecular weight of 447.77 g/mol, XLogP of 6.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-(2,4,5-trichlorophenyl)-1,3-thiazol-2-ylidene]naphthalene-1-carboxamide is sourced from PubChem (CID 155524371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).