5-chloro-2-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide

C22H16ClN3O2S2 — CID 23884537

IUPAC5-chloro-2-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nc1nc(-c2cccc3ccccc23)cs1
InChIInChI=1S/C22H16ClN3O2S2/c1-28-19-10-9-14(23)11-17(19)20(27)25-21(29)26-22-24-18(12-30-22)16-8-4-6-13-5-2-3-7-15(13)16/h2-12H,1H3,(H2,24,25,26,27,29)
InChIKeyGHKPPVFREFDYNF-UHFFFAOYSA-N
MW453.98 g/mol
LogP5.75
Rot. Bonds4

About 5-chloro-2-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide

5-chloro-2-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide (PubChem CID 23884537) has the molecular formula C22H16ClN3O2S2 and a molecular weight of 453.98 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide
PubChem CID23884537
Molecular FormulaC22H16ClN3O2S2
Molecular Weight453.98 g/mol
Exact Mass453.04
IUPAC Name5-chloro-2-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide
SMILESCOc1ccc(Cl)cc1C(=O)NC(=S)Nc1nc(-c2cccc3ccccc23)cs1
InChIInChI=1S/C22H16ClN3O2S2/c1-28-19-10-9-14(23)11-17(19)20(27)25-21(29)26-22-24-18(12-30-22)16-8-4-6-13-5-2-3-7-15(13)16/h2-12H,1H3,(H2,24,25,26,27,29)
InChIKeyGHKPPVFREFDYNF-UHFFFAOYSA-N
XLogP5.75
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.98
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]-3-nitrobenzamide
CID 2293558
N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-1-carboxamide
CID 2294024
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2,5-dimethoxybenzamide
CID 16556958
5-chloro-N-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 43322612
4-(2-methylpropoxy)-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 23912060
5-chloro-2-methoxy-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 2679160
N-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-2,6-dimethoxybenzamide
CID 4181945
5-chloro-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide
CID 17114045
5-chloro-N-[(4-phenyl-1,3-thiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide
CID 22778024
2-(2-chlorophenoxy)-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)acetamide
CID 7917567
N-[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]-5-fluoro-2-methoxybenzamide
CID 31116741
N-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]naphthalene-1-carboxamide
CID 108540845

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 5-chloro-2-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide (CID 23884537) is 5-chloro-2-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide is COc1ccc(Cl)cc1C(=O)NC(=S)Nc1nc(-c2cccc3ccccc23)cs1.
What is the InChIKey of 5-chloro-2-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is GHKPPVFREFDYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O2S2/c1-28-19-10-9-14(23)11-17(19)20(27)25-21(29)26-22-24-18(12-30-22)16-8-4-6-13-5-2-3-7-15(13)16/h2-12H,1H3,(H2,24,25,26,27,29).
What are the key properties of 5-chloro-2-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide?
5-chloro-2-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 453.98 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[(4-naphthalen-1-yl-1,3-thiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 23884537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).